CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-275.191139
Energy at 298.15K	-275.207887
HF Energy	-275.191139
Nuclear repulsion energy	329.675632

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	2952	5.40
2	A	3076	2943	34.43
3	A	3070	2937	77.41
4	A	3046	2914	23.39
5	A	3036	2904	1.73
6	A	3034	2902	9.02
7	A	3025	2894	16.22
8	A	1510	1445	0.61
9	A	1494	1429	7.81
10	A	1487	1423	0.11
11	A	1483	1419	0.25
12	A	1404	1343	0.23
13	A	1399	1338	0.52
14	A	1380	1320	0.36
15	A	1322	1264	0.03
16	A	1312	1255	1.51
17	A	1237	1183	0.45
18	A	1223	1170	0.02
19	A	1138	1089	0.06
20	A	1056	1011	0.59
21	A	1035	990	0.01
22	A	964	922	1.74
23	A	855	818	0.01
24	A	845	808	2.52
25	A	748	715	0.02
26	A	516	494	0.20
27	A	394	377	0.00
28	A	306	293	0.00
29	A	171	164	0.00
30	B	3093	2959	120.39
31	B	3082	2949	109.31
32	B	3076	2943	52.14
33	B	3066	2933	10.08
34	B	3038	2907	43.83
35	B	3031	2900	20.48
36	B	3026	2895	25.66
37	B	1505	1439	23.65
38	B	1487	1422	9.83
39	B	1482	1417	0.74
40	B	1399	1339	0.70
41	B	1390	1330	0.08
42	B	1384	1324	0.49
43	B	1356	1298	0.16
44	B	1314	1257	0.98
45	B	1234	1180	0.67
46	B	1210	1158	1.03
47	B	1154	1104	0.34
48	B	1038	993	0.43
49	B	1027	983	0.67
50	B	969	927	2.96
51	B	871	834	0.38
52	B	822	786	3.72
53	B	736	704	1.58
54	B	486	465	0.45
55	B	333	318	0.05
56	B	274	262	0.08
57	B	113	108	0.02

Unscaled Zero Point Vibrational Energy (zpe) 43820.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 41923.5 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 mPW1PW91/6-311G**

A	B	C
0.10495	0.09557	0.05742

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.768
C2	0.710	1.094	0.962
C3	-0.710	-1.094	0.962
C4	0.000	1.567	-0.310
C5	0.000	-1.567	-0.310
C6	0.301	0.701	-1.535
C7	-0.301	-0.701	-1.535
H8	-0.739	0.464	2.430
H9	0.739	-0.464	2.430
H10	1.711	0.749	0.679
H11	-1.711	-0.749	0.679
H12	0.874	1.947	1.628
H13	-0.874	-1.947	1.628
H14	0.327	2.588	-0.532
H15	-0.327	-2.588	-0.532
H16	-1.083	1.629	-0.145
H17	1.083	-1.629	-0.145
H18	1.391	0.623	-1.634
H19	-1.391	-0.623	-1.634
H20	-0.045	1.221	-2.435
H21	0.045	-1.221	-2.435

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		1.5330	1.5330	2.6025	2.6025	3.3896	3.3896	1.0953	1.0953	2.1615	2.1615	2.1390	2.1390	3.4777	3.4777	2.7357	2.7357	3.7275	3.7275	4.3765	4.3765
C2	1.5330		2.6087	1.5315	3.0342	2.5606	3.2376	2.1564	2.1408	1.0961	3.0554	1.0943	3.4933	2.1471	4.1070	2.1733	2.9637	2.7251	3.7553	3.4820	4.1646
C3	1.5330	2.6087		3.0342	1.5315	3.2376	2.5606	2.1408	2.1564	3.0554	1.0961	3.4933	1.0943	4.1070	2.1471	2.9637	2.1733	3.7553	2.7251	4.1646	3.4820
C4	2.6025	1.5315	3.0342		3.1345	1.5300	2.5957	3.0447	3.4897	2.1386	3.0445	2.1595	4.1074	1.0945	4.1737	1.0968	3.3789	2.1401	2.9130	2.1533	3.5060
C5	2.6025	3.0342	1.5315	3.1345		2.5957	1.5300	3.4897	3.0447	3.0445	2.1386	4.1074	2.1595	4.1737	1.0945	3.3789	1.0968	2.9130	2.1401	3.5060	2.1533
C6	3.3896	2.5606	3.2376	1.5300	2.5957		1.5266	4.1058	4.1555	2.6248	3.3245	3.4472	4.2894	2.1363	3.4953	2.1699	2.8239	1.0974	2.1514	1.0953	2.1381
C7	3.3896	3.2376	2.5606	2.5957	1.5300	1.5266		4.1555	4.1058	3.3245	2.6248	4.2894	3.4472	3.4953	2.1363	2.8239	2.1699	2.1514	1.0974	2.1381	1.0953
H8	1.0953	2.1564	2.1408	3.0447	3.4897	4.1058	4.1555		1.7448	3.0243	2.3410	2.3336	2.5446	3.7978	4.2728	2.8470	3.7852	4.5910	4.2568	4.9720	5.2075
H9	1.0953	2.1408	2.1564	3.4897	3.0447	4.1555	4.1058	1.7448		2.3410	3.0243	2.5446	2.3336	4.2728	3.7978	3.7852	2.8470	4.2568	4.5910	5.2075	4.9720
H10	2.1615	1.0961	3.0554	2.1386	3.0445	2.6248	3.3245	3.0243	2.3410		3.7346	1.7423	3.8536	2.6004	4.0931	3.0422	2.5941	2.3382	4.1053	3.6055	4.0439
H11	2.1615	3.0554	1.0961	3.0445	2.1386	3.3245	2.6248	2.3410	3.0243	3.7346		3.8536	1.7423	4.0931	2.6004	2.5941	3.0422	4.1053	2.3382	4.0439	3.6055
H12	2.1390	1.0943	3.4933	2.1595	4.1074	3.4472	4.2894	2.3336	2.5446	1.7423	3.8536		4.2689	2.3187	5.1649	2.6592	3.9972	3.5581	4.7304	4.2280	5.2184
H13	2.1390	3.4933	1.0943	4.1074	2.1595	4.2894	3.4472	2.5446	2.3336	3.8536	1.7423	4.2689		5.1649	2.3187	3.9972	2.6592	4.7304	3.5581	5.2184	4.2280
H14	3.4777	2.1471	4.1070	1.0945	4.1737	2.1363	3.4953	3.7978	4.2728	2.6004	4.0931	2.3187	5.1649		5.2166	1.7482	4.3016	2.4910	3.8045	2.3715	4.2668
H15	3.4777	4.1070	2.1471	4.1737	1.0945	3.4953	2.1363	4.2728	3.7978	4.0931	2.6004	5.1649	2.3187	5.2166		4.3016	1.7482	3.8045	2.4910	4.2668	2.3715
H16	2.7357	2.1733	2.9637	1.0968	3.3789	2.1699	2.8239	2.8470	3.7852	3.0422	2.5941	2.6592	3.9972	1.7482	4.3016		3.9123	3.0578	2.7176	2.5471	3.8262
H17	2.7357	2.9637	2.1733	3.3789	1.0968	2.8239	2.1699	3.7852	2.8470	2.5941	3.0422	3.9972	2.6592	4.3016	1.7482	3.9123		2.7176	3.0578	3.8262	2.5471
H18	3.7275	2.7251	3.7553	2.1401	2.9130	1.0974	2.1514	4.5910	4.2568	2.3382	4.1053	3.5581	4.7304	2.4910	3.8045	3.0578	2.7176		3.0489	1.7496	2.4199
H19	3.7275	3.7553	2.7251	2.9130	2.1401	2.1514	1.0974	4.2568	4.5910	4.1053	2.3382	4.7304	3.5581	3.8045	2.4910	2.7176	3.0578	3.0489		2.4199	1.7496
H20	4.3765	3.4820	4.1646	2.1533	3.5060	1.0953	2.1381	4.9720	5.2075	3.6055	4.0439	4.2280	5.2184	2.3715	4.2668	2.5471	3.8262	1.7496	2.4199		2.4440
H21	4.3765	4.1646	3.4820	3.5060	2.1533	2.1381	1.0953	5.2075	4.9720	4.0439	3.6055	5.2184	4.2280	4.2668	2.3715	3.8262	2.5471	2.4199	1.7496	2.4440

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.256	C1	C2	H10	109.476
C1	C2	H12	107.840	C1	C3	C5	116.256
C1	C3	H11	109.476	C1	C3	H13	107.840
C2	C1	C3	116.606	C2	C1	H8	109.124
C2	C1	H9	107.924	C2	C4	C6	113.519
C2	C4	H14	108.555	C2	C4	H16	110.469
C3	C1	H8	107.924	C3	C1	H9	109.124
C3	C5	C7	113.519	C3	C5	H15	108.555
C3	C5	H17	110.469	C4	C2	H10	107.810
C4	C2	H12	109.529	C4	C6	C7	116.251
C4	C6	H18	107.951	C4	C6	H20	109.085
C5	C3	H11	107.810	C5	C3	H13	109.529
C5	C7	C6	116.251	C5	C7	H19	107.951
C5	C7	H21	109.085	C6	C4	H14	107.818
C6	C4	H16	110.298	C6	C7	H19	109.053
C6	C7	H21	108.148	C7	C5	H15	107.818
C7	C5	H17	110.298	C7	C6	H18	109.053
C7	C6	H20	108.148	H8	C1	H9	105.596
H10	C2	H12	105.398	H11	C3	H13	105.398
H14	C4	H16	105.841	H15	C5	H17	105.841
H18	C6	H20	105.869	H19	C7	H21	105.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.214
2	C	-0.265
3	C	-0.265
4	C	-0.254
5	C	-0.254
6	C	-0.237
7	C	-0.237
8	H	0.123
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.125
13	H	0.125
14	H	0.126
15	H	0.126
16	H	0.123
17	H	0.123
18	H	0.120
19	H	0.120
20	H	0.123
21	H	0.123

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	-0.007	0.007
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.481	-0.127	0.000
y	-0.127	-46.468	0.000
z	0.000	0.000	-46.919

Traceless
	x	y	z
x	0.212	-0.127	0.000
y	-0.127	0.233	0.000
z	0.000	0.000	-0.445

Polar
3z²-r²	-0.889
x²-y²	-0.014
xy	-0.127
xz	0.000
yz	0.000

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

	x	y	z
x	10.339	0.406	0.000
y	0.406	11.713	0.000
z	0.000	0.000	12.120

<r²> (average value of r²) Å²

<r²>	227.619
(<r²>)^1/2	15.087

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)