CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no

Conformer 1 (C2)

Jump to S1C2

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-273.230360
Energy at 298.15K	-273.247538
HF Energy	-273.230360
Nuclear repulsion energy	329.287501

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	2903	6.28
2	A	3220	2894	51.94
3	A	3214	2888	116.59
4	A	3202	2877	24.51
5	A	3187	2864	4.46
6	A	3181	2858	22.29
7	A	3180	2857	0.50
8	A	1664	1495	0.15
9	A	1648	1481	2.52
10	A	1636	1470	0.05
11	A	1633	1467	0.06
12	A	1551	1394	0.54
13	A	1541	1385	1.37
14	A	1520	1366	4.63
15	A	1436	1290	0.14
16	A	1426	1281	1.93
17	A	1349	1212	0.73
18	A	1336	1200	0.39
19	A	1201	1079	0.00
20	A	1146	1029	0.16
21	A	1089	979	0.01
22	A	1049	942	1.40
23	A	926	832	0.44
24	A	886	796	0.70
25	A	782	702	0.01
26	A	559	503	0.08
27	A	418	376	0.00
28	A	331	298	0.00
29	A	179	161	0.00
30	B	3241	2912	209.92
31	B	3227	2900	147.68
32	B	3221	2894	82.88
33	B	3208	2882	12.42
34	B	3189	2865	25.57
35	B	3185	2861	24.45
36	B	3177	2854	19.85
37	B	1654	1486	11.34
38	B	1641	1475	4.09
39	B	1632	1466	0.73
40	B	1540	1383	2.55
41	B	1537	1381	1.28
42	B	1526	1371	2.28
43	B	1492	1341	0.13
44	B	1427	1282	1.20
45	B	1349	1212	0.83
46	B	1317	1184	1.56
47	B	1222	1098	0.04
48	B	1121	1007	0.42
49	B	1084	974	0.31
50	B	1052	945	2.45
51	B	939	844	0.34
52	B	872	784	1.43
53	B	801	720	0.83
54	B	529	475	0.15
55	B	356	320	0.02
56	B	295	265	0.01
57	B	129	116	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46839.7 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 42085.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G*

A	B	C
0.10431	0.09527	0.05703

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.771
C2	0.707	1.104	0.967
C3	-0.707	-1.104	0.967
C4	0.000	1.574	-0.312
C5	0.000	-1.574	-0.312
C6	0.302	0.704	-1.539
C7	-0.302	-0.704	-1.539
H8	-0.737	0.457	2.427
H9	0.737	-0.457	2.427
H10	1.708	0.772	0.698
H11	-1.708	-0.772	0.698
H12	0.851	1.953	1.630
H13	-0.851	-1.953	1.630
H14	0.333	2.584	-0.536
H15	-0.333	-2.584	-0.536
H16	-1.075	1.641	-0.151
H17	1.075	-1.641	-0.151
H18	1.383	0.627	-1.643
H19	-1.383	-0.627	-1.643
H20	-0.049	1.219	-2.430
H21	0.049	-1.219	-2.430

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.5378	1.5378	2.6110	2.6110	3.3975	3.3975	1.0874	1.0874	2.1594	2.1594	2.1349	2.1349	3.4799	3.4799	2.7463	2.7463	3.7367	3.7367	4.3747	4.3747
C2	1.5378		2.6219	1.5357	3.0508	2.5700	3.2506	2.1535	2.1371	1.0875	3.0697	1.0868	3.4943	2.1426	4.1161	2.1713	2.9865	2.7382	3.7656	3.4824	4.1676
C3	1.5378	2.6219		3.0508	1.5357	3.2506	2.5700	2.1371	2.1535	3.0697	1.0875	3.4943	1.0868	4.1161	2.1426	2.9865	2.1713	3.7656	2.7382	4.1676	3.4824
C4	2.6110	1.5357	3.0508		3.1480	1.5343	2.6046	3.0490	3.4887	2.1399	3.0725	2.1539	4.1152	1.0870	4.1776	1.0887	3.3938	2.1405	2.9205	2.1480	3.5055
C5	2.6110	3.0508	1.5357	3.1480		2.6046	1.5343	3.4887	3.0490	3.0725	2.1399	4.1152	2.1539	4.1776	1.0870	3.3938	1.0887	2.9205	2.1405	3.5055	2.1480
C6	3.3975	2.5700	3.2506	1.5343	2.6046		1.5315	4.1076	4.1553	2.6427	3.3497	3.4503	4.2929	2.1319	3.4958	2.1682	2.8322	1.0889	2.1498	1.0877	2.1341
C7	3.3975	3.2506	2.5700	2.6046	1.5343	1.5315		4.1553	4.1076	3.3497	2.6427	4.2929	3.4503	3.4958	2.1319	2.8322	2.1682	2.1498	1.0889	2.1341	1.0877
H8	1.0874	2.1535	2.1371	3.0490	3.4887	4.1076	4.1553		1.7342	3.0111	2.3327	2.3230	2.5405	3.8014	4.2648	2.8573	3.7855	4.5927	4.2614	4.9647	5.1980
H9	1.0874	2.1371	2.1535	3.4887	3.0490	4.1553	4.1076	1.7342		2.3327	3.0111	2.5405	2.3230	4.2648	3.8014	3.7855	2.8573	4.2614	4.5927	5.1980	4.9647
H10	2.1594	1.0875	3.0697	2.1399	3.0725	2.6427	3.3497	3.0111	2.3327		3.7479	1.7313	3.8521	2.5875	4.1171	3.0358	2.6353	2.3679	4.1220	3.6153	4.0619
H11	2.1594	3.0697	1.0875	3.0725	2.1399	3.3497	2.6427	2.3327	3.0111	3.7479		3.8521	1.7313	4.1171	2.5875	2.6353	3.0358	4.1220	2.3679	4.0619	3.6153
H12	2.1349	1.0868	3.4943	2.1539	4.1152	3.4503	4.2929	2.3230	2.5405	1.7313	3.8521		4.2604	2.3144	5.1650	2.6412	4.0174	3.5715	4.7286	4.2229	5.2142
H13	2.1349	3.4943	1.0868	4.1152	2.1539	4.2929	3.4503	2.5405	2.3230	3.8521	1.7313	4.2604		5.1650	2.3144	4.0174	2.6412	4.7286	3.5715	5.2142	4.2229
H14	3.4799	2.1426	4.1161	1.0870	4.1776	2.1319	3.4958	3.8014	4.2648	2.5875	4.1171	2.3144	5.1650		5.2114	1.7375	4.3073	2.4822	3.8059	2.3663	4.2585
H15	3.4799	4.1161	2.1426	4.1776	1.0870	3.4958	2.1319	4.2648	3.8014	4.1171	2.5875	5.1650	2.3144	5.2114		4.3073	1.7375	3.8059	2.4822	4.2585	2.3663
H16	2.7463	2.1713	2.9865	1.0887	3.3938	2.1682	2.8322	2.8573	3.7855	3.0358	2.6353	2.6412	4.0174	1.7375	4.3073		3.9233	3.0490	2.7324	2.5346	3.8259
H17	2.7463	2.9865	2.1713	3.3938	1.0887	2.8322	2.1682	3.7855	2.8573	2.6353	3.0358	4.0174	2.6412	4.3073	1.7375	3.9233		2.7324	3.0490	3.8259	2.5346
H18	3.7367	2.7382	3.7656	2.1405	2.9205	1.0889	2.1498	4.5927	4.2614	2.3679	4.1220	3.5715	4.7286	2.4822	3.8059	3.0490	2.7324		3.0374	1.7383	2.4097
H19	3.7367	3.7656	2.7382	2.9205	2.1405	2.1498	1.0889	4.2614	4.5927	4.1220	2.3679	4.7286	3.5715	3.8059	2.4822	2.7324	3.0490	3.0374		2.4097	1.7383
H20	4.3747	3.4824	4.1676	2.1480	3.5055	1.0877	2.1341	4.9647	5.1980	3.6153	4.0619	4.2229	5.2142	2.3663	4.2585	2.5346	3.8259	1.7383	2.4097		2.4399
H21	4.3747	4.1676	3.4824	3.5055	2.1480	2.1341	1.0877	5.1980	4.9647	4.0619	3.6153	5.2142	4.2229	4.2585	2.3663	3.8259	2.5346	2.4097	1.7383	2.4399

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.321	C1	C2	H10	109.486
C1	C2	H12	107.617	C1	C3	C5	116.321
C1	C3	H11	109.486	C1	C3	H13	107.617
C2	C1	C3	116.966	C2	C1	H8	109.024
C2	C1	H9	107.755	C2	C4	C6	113.685
C2	C4	H14	108.346	C2	C4	H16	110.499
C3	C1	H8	107.755	C3	C1	H9	109.024
C3	C5	C7	113.685	C3	C5	H15	108.346
C3	C5	H17	110.499	C4	C2	H10	108.109
C4	C2	H12	109.240	C4	C6	C7	116.334
C4	C6	H18	108.176	C4	C6	H20	108.827
C5	C3	H11	108.109	C5	C3	H13	109.240
C5	C7	C6	116.334	C5	C7	H19	108.176
C5	C7	H21	108.827	C6	C4	H14	107.616
C6	C4	H16	110.349	C6	C7	H19	109.088
C6	C7	H21	107.935	C7	C5	H15	107.616
C7	C5	H17	110.349	C7	C6	H18	109.088
C7	C6	H20	107.935	H8	C1	H9	105.765
H10	C2	H12	105.544	H11	C3	H13	105.544
H14	C4	H16	105.992	H15	C5	H17	105.992
H18	C6	H20	106.006	H19	C7	H21	106.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.305
2	C	-0.318
3	C	-0.318
4	C	-0.316
5	C	-0.316
6	C	-0.306
7	C	-0.306
8	H	0.155
9	H	0.155
10	H	0.154
11	H	0.154
12	H	0.161
13	H	0.161
14	H	0.160
15	H	0.160
16	H	0.154
17	H	0.154
18	H	0.150
19	H	0.150
20	H	0.157
21	H	0.157

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.832	-0.159	0.000
y	-0.159	-47.051	0.000
z	0.000	0.000	-47.456

Traceless
	x	y	z
x	0.421	-0.159	0.000
y	-0.159	0.093	0.000
z	0.000	0.000	-0.514

Polar
3z²-r²	-1.029
x²-y²	0.218
xy	-0.159
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.270	0.306	0.000
y	0.306	10.393	0.000
z	0.000	0.000	10.632

<r²> (average value of r²) Å²

<r²>	228.820
(<r²>)^1/2	15.127

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-273.230360
Energy at 298.15K
HF Energy	-273.230360
Nuclear repulsion energy	329.284029

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	2903	7.12
2	A	3220	2894	51.21
3	A	3214	2888	116.50
4	A	3202	2877	24.87
5	A	3188	2864	4.59
6	A	3181	2858	19.70
7	A	3180	2857	2.57
8	A	1664	1495	0.15
9	A	1648	1481	2.52
10	A	1636	1470	0.06
11	A	1633	1467	0.06
12	A	1551	1394	0.54
13	A	1541	1385	1.39
14	A	1520	1366	4.63
15	A	1436	1290	0.14
16	A	1426	1281	1.93
17	A	1349	1212	0.73
18	A	1336	1200	0.39
19	A	1201	1079	0.00
20	A	1145	1029	0.16
21	A	1089	979	0.01
22	A	1049	942	1.40
23	A	926	832	0.44
24	A	886	796	0.70
25	A	782	702	0.01
26	A	559	503	0.08
27	A	418	376	0.00
28	A	331	298	0.00
29	A	179	161	0.00
30	B	3241	2912	208.89
31	B	3227	2900	147.04
32	B	3221	2894	84.73
33	B	3208	2882	12.27
34	B	3189	2865	24.93
35	B	3185	2861	24.93
36	B	3176	2854	19.98
37	B	1654	1486	11.34
38	B	1641	1475	4.08
39	B	1632	1466	0.72
40	B	1540	1383	2.56
41	B	1537	1381	1.28
42	B	1526	1371	2.27
43	B	1492	1341	0.13
44	B	1427	1282	1.20
45	B	1349	1212	0.83
46	B	1317	1184	1.56
47	B	1222	1098	0.04
48	B	1121	1007	0.42
49	B	1084	974	0.31
50	B	1052	945	2.45
51	B	939	844	0.34
52	B	872	784	1.43
53	B	801	720	0.83
54	B	529	475	0.15
55	B	356	320	0.02
56	B	295	265	0.01
57	B	129	115	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46839.4 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 42085.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G*

A	B	C
0.10431	0.09527	0.05703

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.771
C2	0.707	1.104	0.967
C3	-0.707	-1.104	0.967
C4	0.000	1.574	-0.312
C5	0.000	-1.574	-0.312
C6	0.302	0.704	-1.539
C7	-0.302	-0.704	-1.539
H8	-0.737	0.457	2.427
H9	0.737	-0.457	2.427
H10	1.708	0.772	0.698
H11	-1.708	-0.772	0.698
H12	0.851	1.953	1.630
H13	-0.851	-1.953	1.630
H14	0.333	2.584	-0.536
H15	-0.333	-2.584	-0.536
H16	-1.075	1.641	-0.151
H17	1.075	-1.641	-0.151
H18	1.383	0.627	-1.643
H19	-1.383	-0.627	-1.643
H20	-0.049	1.219	-2.430
H21	0.049	-1.219	-2.430

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.5378	1.5378	2.6110	2.6110	3.3975	3.3975	1.0874	1.0874	2.1594	2.1594	2.1348	2.1348	3.4800	3.4800	2.7463	2.7463	3.7368	3.7368	4.3748	4.3748
C2	1.5378		2.6219	1.5357	3.0508	2.5701	3.2506	2.1535	2.1371	1.0875	3.0697	1.0868	3.4943	2.1426	4.1161	2.1713	2.9865	2.7383	3.7656	3.4825	4.1677
C3	1.5378	2.6219		3.0508	1.5357	3.2506	2.5701	2.1371	2.1535	3.0697	1.0875	3.4943	1.0868	4.1161	2.1426	2.9865	2.1713	3.7656	2.7383	4.1677	3.4825
C4	2.6110	1.5357	3.0508		3.1481	1.5343	2.6046	3.0490	3.4887	2.1399	3.0725	2.1539	4.1153	1.0870	4.1777	1.0887	3.3938	2.1406	2.9205	2.1481	3.5056
C5	2.6110	3.0508	1.5357	3.1481		2.6046	1.5343	3.4887	3.0490	3.0725	2.1399	4.1153	2.1539	4.1777	1.0870	3.3938	1.0887	2.9205	2.1406	3.5056	2.1481
C6	3.3975	2.5701	3.2506	1.5343	2.6046		1.5315	4.1076	4.1553	2.6428	3.3497	3.4503	4.2929	2.1319	3.4959	2.1682	2.8322	1.0889	2.1498	1.0877	2.1341
C7	3.3975	3.2506	2.5701	2.6046	1.5343	1.5315		4.1553	4.1076	3.3497	2.6428	4.2929	3.4503	3.4959	2.1319	2.8322	2.1682	2.1498	1.0889	2.1341	1.0877
H8	1.0874	2.1535	2.1371	3.0490	3.4887	4.1076	4.1553		1.7342	3.0110	2.3327	2.3229	2.5405	3.8015	4.2648	2.8573	3.7855	4.5928	4.2614	4.9648	5.1981
H9	1.0874	2.1371	2.1535	3.4887	3.0490	4.1553	4.1076	1.7342		2.3327	3.0110	2.5405	2.3229	4.2648	3.8015	3.7855	2.8573	4.2614	4.5928	5.1981	4.9648
H10	2.1594	1.0875	3.0697	2.1399	3.0725	2.6428	3.3497	3.0110	2.3327		3.7479	1.7313	3.8521	2.5876	4.1172	3.0358	2.6353	2.3680	4.1221	3.6154	4.0620
H11	2.1594	3.0697	1.0875	3.0725	2.1399	3.3497	2.6428	2.3327	3.0110	3.7479		3.8521	1.7313	4.1172	2.5876	2.6353	3.0358	4.1221	2.3680	4.0620	3.6154
H12	2.1348	1.0868	3.4943	2.1539	4.1153	3.4503	4.2929	2.3229	2.5405	1.7313	3.8521		4.2604	2.3144	5.1651	2.6412	4.0174	3.5715	4.7287	4.2230	5.2143
H13	2.1348	3.4943	1.0868	4.1153	2.1539	4.2929	3.4503	2.5405	2.3229	3.8521	1.7313	4.2604		5.1651	2.3144	4.0174	2.6412	4.7287	3.5715	5.2143	4.2230
H14	3.4800	2.1426	4.1161	1.0870	4.1777	2.1319	3.4959	3.8015	4.2648	2.5876	4.1172	2.3144	5.1651		5.2115	1.7375	4.3073	2.4822	3.8059	2.3664	4.2586
H15	3.4800	4.1161	2.1426	4.1777	1.0870	3.4959	2.1319	4.2648	3.8015	4.1172	2.5876	5.1651	2.3144	5.2115		4.3073	1.7375	3.8059	2.4822	4.2586	2.3664
H16	2.7463	2.1713	2.9865	1.0887	3.3938	2.1682	2.8322	2.8573	3.7855	3.0358	2.6353	2.6412	4.0174	1.7375	4.3073		3.9234	3.0490	2.7325	2.5346	3.8260
H17	2.7463	2.9865	2.1713	3.3938	1.0887	2.8322	2.1682	3.7855	2.8573	2.6353	3.0358	4.0174	2.6412	4.3073	1.7375	3.9234		2.7325	3.0490	3.8260	2.5346
H18	3.7368	2.7383	3.7656	2.1406	2.9205	1.0889	2.1498	4.5928	4.2614	2.3680	4.1221	3.5715	4.7287	2.4822	3.8059	3.0490	2.7325		3.0375	1.7384	2.4097
H19	3.7368	3.7656	2.7383	2.9205	2.1406	2.1498	1.0889	4.2614	4.5928	4.1221	2.3680	4.7287	3.5715	3.8059	2.4822	2.7325	3.0490	3.0375		2.4097	1.7384
H20	4.3748	3.4825	4.1677	2.1481	3.5056	1.0877	2.1341	4.9648	5.1981	3.6154	4.0620	4.2230	5.2143	2.3664	4.2586	2.5346	3.8260	1.7384	2.4097		2.4399
H21	4.3748	4.1677	3.4825	3.5056	2.1481	2.1341	1.0877	5.1981	4.9648	4.0620	3.6154	5.2143	4.2230	4.2586	2.3664	3.8260	2.5346	2.4097	1.7384	2.4399

picture of cycloheptane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.321	C1	C2	H10	109.486
C1	C2	H12	107.617	C1	C3	C5	116.321
C1	C3	H11	109.486	C1	C3	H13	107.617
C2	C1	C3	116.966	C2	C1	H8	109.024
C2	C1	H9	107.755	C2	C4	C6	113.685
C2	C4	H14	108.346	C2	C4	H16	110.499
C3	C1	H8	107.755	C3	C1	H9	109.024
C3	C5	C7	113.685	C3	C5	H15	108.346
C3	C5	H17	110.499	C4	C2	H10	108.109
C4	C2	H12	109.240	C4	C6	C7	116.334
C4	C6	H18	108.176	C4	C6	H20	108.827
C5	C3	H11	108.109	C5	C3	H13	109.240
C5	C7	C6	116.334	C5	C7	H19	108.176
C5	C7	H21	108.827	C6	C4	H14	107.616
C6	C4	H16	110.349	C6	C7	H19	109.088
C6	C7	H21	107.935	C7	C5	H15	107.616
C7	C5	H17	110.349	C7	C6	H18	109.088
C7	C6	H20	107.935	H8	C1	H9	105.765
H10	C2	H12	105.544	H11	C3	H13	105.544
H14	C4	H16	105.992	H15	C5	H17	105.992
H18	C6	H20	106.006	H19	C7	H21	106.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.305
2	C	-0.318
3	C	-0.318
4	C	-0.316
5	C	-0.316
6	C	-0.306
7	C	-0.306
8	H	0.155
9	H	0.155
10	H	0.154
11	H	0.154
12	H	0.161
13	H	0.161
14	H	0.160
15	H	0.160
16	H	0.154
17	H	0.154
18	H	0.150
19	H	0.150
20	H	0.157
21	H	0.157

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.832	-0.159	0.000
y	-0.159	-47.051	0.000
z	0.000	0.000	-47.456

Traceless
	x	y	z
x	0.421	-0.159	0.000
y	-0.159	0.093	0.000
z	0.000	0.000	-0.514

Polar
3z²-r²	-1.028
x²-y²	0.219
xy	-0.159
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.270	0.306	0.000
y	0.306	10.393	0.000
z	0.000	0.000	10.633

<r²> (average value of r²) Å²

<r²>	228.824
(<r²>)^1/2	15.127

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 ()

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 ()

All results from a given calculation for C₇H₁₄ (cycloheptane)