CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-273.639479
Energy at 298.15K	-273.656331
HF Energy	-273.639479
Nuclear repulsion energy	329.345326

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	2968	0.19
2	A	3104	2963	19.47
3	A	3090	2950	62.13
4	A	3071	2931	16.63
5	A	3063	2924	8.62
6	A	3055	2916	0.05
7	A	3053	2915	21.80
8	A	1568	1497	0.60
9	A	1551	1481	8.44
10	A	1546	1476	0.84
11	A	1544	1474	1.25
12	A	1428	1363	0.00
13	A	1422	1358	0.02
14	A	1400	1336	0.25
15	A	1358	1297	0.22
16	A	1350	1288	0.63
17	A	1270	1212	0.01
18	A	1261	1204	0.17
19	A	1140	1088	0.07
20	A	1086	1037	2.24
21	A	1033	986	0.16
22	A	989	944	2.58
23	A	873	833	1.22
24	A	844	806	2.21
25	A	745	711	0.01
26	A	524	500	0.45
27	A	411	393	0.01
28	A	305	291	0.02
29	A	166	158	0.02
30	B	3122	2980	102.43
31	B	3110	2969	46.24
32	B	3100	2959	48.19
33	B	3089	2949	13.43
34	B	3062	2923	28.66
35	B	3060	2921	22.72
36	B	3049	2910	15.88
37	B	1569	1498	34.01
38	B	1543	1473	8.49
39	B	1541	1471	5.65
40	B	1437	1372	0.22
41	B	1418	1353	0.03
42	B	1401	1337	0.06
43	B	1395	1332	0.43
44	B	1356	1294	0.38
45	B	1267	1209	0.94
46	B	1243	1186	0.69
47	B	1154	1102	0.07
48	B	1070	1021	1.28
49	B	1030	984	0.71
50	B	987	942	3.10
51	B	886	846	1.34
52	B	826	788	5.25
53	B	760	725	3.19
54	B	502	479	0.83
55	B	336	321	0.14
56	B	277	264	0.34
57	B	122	117	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44534.3 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 42512.5 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 mPW1PW91/3-21G

A	B	C
0.10591	0.09452	0.05785

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.783
C2	0.752	1.060	0.954
C3	-0.752	-1.060	0.954
C4	0.000	1.554	-0.299
C5	0.000	-1.554	-0.299
C6	0.311	0.702	-1.544
C7	-0.311	-0.702	-1.544
H8	-0.723	0.503	2.438
H9	0.723	-0.503	2.438
H10	1.721	0.656	0.634
H11	-1.721	-0.656	0.634
H12	0.973	1.910	1.612
H13	-0.973	-1.910	1.612
H14	0.308	2.586	-0.511
H15	-0.308	-2.586	-0.511
H16	-1.082	1.576	-0.114
H17	1.082	-1.576	-0.114
H18	1.403	0.611	-1.630
H19	-1.403	-0.611	-1.630
H20	-0.036	1.232	-2.441
H21	0.036	-1.232	-2.441

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		1.5413	1.5413	2.5983	2.5983	3.4143	3.4143	1.0977	1.0977	2.1706	2.1706	2.1508	2.1508	3.4705	3.4705	2.6927	2.6927	3.7401	3.7401	4.4000	4.4000
C2	1.5413		2.5992	1.5430	2.9953	2.5619	3.2367	2.1651	2.1549	1.0977	3.0268	1.0974	3.4973	2.1618	4.0701	2.1839	2.8629	2.7025	3.7567	3.4896	4.1587
C3	1.5413	2.5992		2.9953	1.5430	3.2367	2.5619	2.1549	2.1651	3.0268	1.0977	3.4973	1.0974	4.0701	2.1618	2.8629	2.1839	3.7567	2.7025	4.1587	3.4896
C4	2.5983	1.5430	2.9953		3.1089	1.5405	2.5958	3.0198	3.4994	2.1543	2.9527	2.1738	4.0747	1.0975	4.1577	1.0977	3.3169	2.1518	2.9030	2.1662	3.5149
C5	2.5983	2.9953	1.5430	3.1089		2.5958	1.5405	3.4994	3.0198	2.9527	2.1543	4.0747	2.1738	4.1577	1.0975	3.3169	1.0977	2.9030	2.1518	3.5149	2.1662
C6	3.4143	2.5619	3.2367	1.5405	2.5958		1.5359	4.1187	4.1803	2.5950	3.2739	3.4433	4.2933	2.1492	3.5022	2.1792	2.7975	1.0989	2.1610	1.0983	2.1499
C7	3.4143	3.2367	2.5619	2.5958	1.5405	1.5359		4.1803	4.1187	3.2739	2.5950	4.2933	3.4433	3.5022	2.1492	2.7975	2.1792	2.1610	1.0989	2.1499	1.0983
H8	1.0977	2.1651	2.1549	3.0198	3.4994	4.1187	4.1803		1.7619	3.0416	2.3643	2.3543	2.5627	3.7547	4.2905	2.7911	3.7535	4.5911	4.2716	4.9805	5.2333
H9	1.0977	2.1549	2.1651	3.4994	3.0198	4.1803	4.1187	1.7619		2.3643	3.0416	2.5627	2.3543	4.2905	3.7547	3.7535	2.7911	4.2716	4.5911	5.2333	4.9805
H10	2.1706	1.0977	3.0268	2.1543	2.9527	2.5950	3.2739	3.0416	2.3643		3.6835	1.7573	3.8471	2.6524	3.9924	3.0433	2.4388	2.2868	4.0608	3.5882	3.9827
H11	2.1706	3.0268	1.0977	2.9527	2.1543	3.2739	2.5950	2.3643	3.0416	3.6835		3.8471	1.7573	3.9924	2.6524	2.4388	3.0433	4.0608	2.2868	3.9827	3.5882
H12	2.1508	1.0974	3.4973	2.1738	4.0747	3.4433	4.2933	2.3543	2.5627	1.7573	3.8471		4.2880	2.3247	5.1348	2.7043	3.8911	3.5186	4.7445	4.2310	5.2133
H13	2.1508	3.4973	1.0974	4.0747	2.1738	4.2933	3.4433	2.5627	2.3543	3.8471	1.7573	4.2880		5.1348	2.3247	3.8911	2.7043	4.7445	3.5186	5.2133	4.2310
H14	3.4705	2.1618	4.0701	1.0975	4.1577	2.1492	3.5022	3.7547	4.2905	2.6524	3.9924	2.3247	5.1348		5.2094	1.7635	4.2520	2.5211	3.7950	2.3828	4.2876
H15	3.4705	4.0701	2.1618	4.1577	1.0975	3.5022	2.1492	4.2905	3.7547	3.9924	2.6524	5.1348	2.3247	5.2094		4.2520	1.7635	3.7950	2.5211	4.2876	2.3828
H16	2.6927	2.1839	2.8629	1.0977	3.3169	2.1792	2.7975	2.7911	3.7535	3.0433	2.4388	2.7043	3.8911	1.7635	4.2520		3.8224	3.0665	2.6799	2.5743	3.8142
H17	2.6927	2.8629	2.1839	3.3169	1.0977	2.7975	2.1792	3.7535	2.7911	2.4388	3.0433	3.8911	2.7043	4.2520	1.7635	3.8224		2.6799	3.0665	3.8142	2.5743
H18	3.7401	2.7025	3.7567	2.1518	2.9030	1.0989	2.1610	4.5911	4.2716	2.2868	4.0608	3.5186	4.7445	2.5211	3.7950	3.0665	2.6799		3.0605	1.7647	2.4340
H19	3.7401	3.7567	2.7025	2.9030	2.1518	2.1610	1.0989	4.2716	4.5911	4.0608	2.2868	4.7445	3.5186	3.7950	2.5211	2.6799	3.0665	3.0605		2.4340	1.7647
H20	4.4000	3.4896	4.1587	2.1662	3.5149	1.0983	2.1499	4.9805	5.2333	3.5882	3.9827	4.2310	5.2133	2.3828	4.2876	2.5743	3.8142	1.7647	2.4340		2.4656
H21	4.4000	4.1587	3.4896	3.5149	2.1662	2.1499	1.0983	5.2333	4.9805	3.9827	3.5882	5.2133	4.2310	4.2876	2.3828	3.8142	2.5743	2.4340	1.7647	2.4656

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.793	C1	C2	H10	109.525
C1	C2	H12	108.017	C1	C3	C5	114.793
C1	C3	H11	109.525	C1	C3	H13	108.017
C2	C1	C3	114.957	C2	C1	H8	109.101
C2	C1	H9	108.312	C2	C4	C6	112.367
C2	C4	H14	108.733	C2	C4	H16	110.448
C3	C1	H8	108.312	C3	C1	H9	109.101
C3	C5	C7	112.367	C3	C5	H15	108.733
C3	C5	H17	110.448	C4	C2	H10	108.145
C4	C2	H12	109.673	C4	C6	C7	115.080
C4	C6	H18	108.055	C4	C6	H20	109.201
C5	C3	H11	108.145	C5	C3	H13	109.673
C5	C7	C6	115.080	C5	C7	H19	108.055
C5	C7	H21	109.201	C6	C4	H14	107.936
C6	C4	H16	110.255	C6	C7	H19	109.080
C6	C7	H21	108.257	C7	C5	H15	107.936
C7	C5	H17	110.255	C7	C6	H18	109.080
C7	C6	H20	108.257	H8	C1	H9	106.755
H10	C2	H12	106.365	H11	C3	H13	106.365
H14	C4	H16	106.906	H15	C5	H17	106.906
H18	C6	H20	106.866	H19	C7	H21	106.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.420
2	C	-0.424
3	C	-0.424
4	C	-0.430
5	C	-0.430
6	C	-0.415
7	C	-0.415
8	H	0.211
9	H	0.211
10	H	0.210
11	H	0.210
12	H	0.214
13	H	0.214
14	H	0.215
15	H	0.215
16	H	0.210
17	H	0.210
18	H	0.207
19	H	0.207
20	H	0.211
21	H	0.211

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	-0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.069	-0.079	0.000
y	-0.079	-46.080	0.000
z	0.000	0.000	-46.408

Traceless
	x	y	z
x	0.175	-0.079	0.000
y	-0.079	0.159	0.000
z	0.000	0.000	-0.333

Polar
3z²-r²	-0.667
x²-y²	0.011
xy	-0.079
xz	0.000
yz	0.000

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

	x	y	z
x	9.043	0.352	0.000
y	0.352	10.286	0.000
z	0.000	0.000	10.573

<r²> (average value of r²) Å²

<r²>	226.652
(<r²>)^1/2	15.055

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: mPW1PW91/3-21G

States and conformations

	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: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)