CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-274.875818
Energy at 298.15K	-274.892564
HF Energy	-274.875818
Nuclear repulsion energy	329.016620

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	2973	4.95
2	A	3082	2965	31.84
3	A	3077	2959	68.42
4	A	3047	2931	24.45
5	A	3036	2920	3.12
6	A	3033	2918	5.67
7	A	3026	2911	16.27
8	A	1479	1423	0.49
9	A	1463	1407	7.12
10	A	1453	1398	0.17
11	A	1450	1394	0.20
12	A	1396	1343	0.41
13	A	1394	1341	0.68
14	A	1367	1315	2.24
15	A	1310	1260	0.00
16	A	1298	1249	1.73
17	A	1228	1181	0.61
18	A	1213	1167	0.20
19	A	1145	1102	0.09
20	A	1049	1009	0.17
21	A	1042	1002	0.00
22	A	959	922	1.61
23	A	859	826	0.37
24	A	845	813	1.75
25	A	753	724	0.04
26	A	518	498	0.21
27	A	394	379	0.00
28	A	311	299	0.01
29	A	174	168	0.00
30	B	3098	2980	97.48
31	B	3087	2970	99.33
32	B	3082	2965	45.16
33	B	3073	2956	8.92
34	B	3039	2923	45.23
35	B	3032	2917	24.71
36	B	3026	2911	26.79
37	B	1470	1414	18.68
38	B	1457	1401	8.43
39	B	1448	1393	0.91
40	B	1390	1337	1.08
41	B	1381	1329	0.79
42	B	1375	1322	2.02
43	B	1339	1288	0.16
44	B	1301	1251	1.62
45	B	1227	1180	0.36
46	B	1201	1155	1.06
47	B	1159	1115	0.55
48	B	1040	1000	0.24
49	B	1025	986	0.54
50	B	966	929	2.47
51	B	871	838	0.30
52	B	824	793	2.85
53	B	730	702	1.24
54	B	485	466	0.48
55	B	334	322	0.06
56	B	276	266	0.05
57	B	113	109	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43669.1 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 42005.3 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 HSEh1PBE/cc-pVDZ

A	B	C
0.10451	0.09548	0.05726

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.767
C2	0.704	1.099	0.963
C3	-0.704	-1.099	0.963
C4	0.000	1.570	-0.312
C5	0.000	-1.570	-0.312
C6	0.301	0.701	-1.534
C7	-0.301	-0.701	-1.534
H8	-0.747	0.461	2.436
H9	0.747	-0.461	2.436
H10	1.717	0.760	0.681
H11	-1.717	-0.760	0.681
H12	0.864	1.959	1.635
H13	-0.864	-1.959	1.635
H14	0.333	2.597	-0.537
H15	-0.333	-2.597	-0.537
H16	-1.091	1.639	-0.148
H17	1.091	-1.639	-0.148
H18	1.400	0.622	-1.632
H19	-1.400	-0.622	-1.632
H20	-0.043	1.224	-2.443
H21	0.043	-1.224	-2.443

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		1.5328	1.5328	2.6046	2.6046	3.3875	3.3875	1.1039	1.1039	2.1690	2.1690	2.1449	2.1449	3.4876	3.4876	2.7468	2.7468	3.7284	3.7284	4.3840	4.3840
C2	1.5328		2.6108	1.5308	3.0405	2.5606	3.2384	2.1637	2.1460	1.1050	3.0658	1.1027	3.5017	2.1526	4.1216	2.1799	2.9804	2.7294	3.7589	3.4895	4.1755
C3	1.5328	2.6108		3.0405	1.5308	3.2384	2.5606	2.1460	2.1637	3.0658	1.1050	3.5017	1.1027	4.1216	2.1526	2.9804	2.1799	3.7589	2.7294	4.1755	3.4895
C4	2.6046	1.5308	3.0405		3.1397	1.5294	2.5964	3.0556	3.4976	2.1428	3.0597	2.1655	4.1217	1.1029	4.1860	1.1058	3.3933	2.1454	2.9171	2.1595	3.5140
C5	2.6046	3.0405	1.5308	3.1397		2.5964	1.5294	3.4976	3.0556	3.0597	2.1428	4.1217	2.1655	4.1860	1.1029	3.3933	1.1058	2.9171	2.1454	3.5140	2.1595
C6	3.3875	2.5606	3.2384	1.5294	2.5964		1.5259	4.1128	4.1605	2.6298	3.3338	3.4558	4.2984	2.1419	3.5029	2.1768	2.8320	1.1064	2.1575	1.1037	2.1442
C7	3.3875	3.2384	2.5606	2.5964	1.5294	1.5259		4.1605	4.1128	3.3338	2.6298	4.2984	3.4558	3.5029	2.1419	2.8320	2.1768	2.1575	1.1064	2.1442	1.1037
H8	1.1039	2.1637	2.1460	3.0556	3.4976	4.1128	4.1605		1.7558	3.0399	2.3477	2.3408	2.5516	3.8168	4.2854	2.8608	3.8039	4.6030	4.2606	4.9879	5.2218
H9	1.1039	2.1460	2.1637	3.4976	3.0556	4.1605	4.1128	1.7558		2.3477	3.0399	2.5516	2.3408	4.2854	3.8168	3.8039	2.8608	4.2606	4.6030	5.2218	4.9879
H10	2.1690	1.1050	3.0658	2.1428	3.0597	2.6298	3.3338	3.0399	2.3477		3.7558	1.7536	3.8685	2.6033	4.1176	3.0579	2.6141	2.3393	4.1209	3.6160	4.0615
H11	2.1690	3.0658	1.1050	3.0597	2.1428	3.3338	2.6298	2.3477	3.0399	3.7558		3.8685	1.7536	4.1176	2.6033	2.6141	3.0579	4.1209	2.3393	4.0615	3.6160
H12	2.1449	1.1027	3.5017	2.1655	4.1217	3.4558	4.2984	2.3408	2.5516	1.7536	3.8685		4.2817	2.3262	5.1871	2.6663	4.0219	3.5709	4.7400	4.2422	5.2377
H13	2.1449	3.5017	1.1027	4.1217	2.1655	4.2984	3.4558	2.5516	2.3408	3.8685	1.7536	4.2817		5.1871	2.3262	4.0219	2.6663	4.7400	3.5709	5.2377	4.2422
H14	3.4876	2.1526	4.1216	1.1029	4.1860	2.1419	3.5029	3.8168	4.2854	2.6033	4.1176	2.3262	5.1871		5.2361	1.7600	4.3208	2.4974	3.8163	2.3785	4.2791
H15	3.4876	4.1216	2.1526	4.1860	1.1029	3.5029	2.1419	4.2854	3.8168	4.1176	2.6033	5.1871	2.3262	5.2361		4.3208	1.7600	3.8163	2.4974	4.2791	2.3785
H16	2.7468	2.1799	2.9804	1.1058	3.3933	2.1768	2.8320	2.8608	3.8039	3.0579	2.6141	2.6663	4.0219	1.7600	4.3208		3.9384	3.0733	2.7223	2.5566	3.8404
H17	2.7468	2.9804	2.1799	3.3933	1.1058	2.8320	2.1768	3.8039	2.8608	2.6141	3.0579	4.0219	2.6663	4.3208	1.7600	3.9384		2.7223	3.0733	3.8404	2.5566
H18	3.7284	2.7294	3.7589	2.1454	2.9171	1.1064	2.1575	4.6030	4.2606	2.3393	4.1209	3.5709	4.7400	2.4974	3.8163	3.0733	2.7223		3.0644	1.7614	2.4301
H19	3.7284	3.7589	2.7294	2.9171	2.1454	2.1575	1.1064	4.2606	4.6030	4.1209	2.3393	4.7400	3.5709	3.8163	2.4974	2.7223	3.0733	3.0644		2.4301	1.7614
H20	4.3840	3.4895	4.1755	2.1595	3.5140	1.1037	2.1442	4.9879	5.2218	3.6160	4.0615	4.2422	5.2377	2.3785	4.2791	2.5566	3.8404	1.7614	2.4301		2.4491
H21	4.3840	4.1755	3.4895	3.5140	2.1595	2.1442	1.1037	5.2218	4.9879	4.0615	3.6160	5.2377	4.2422	4.2791	2.3785	3.8404	2.5566	2.4301	1.7614	2.4491

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.464	C1	C2	H10	109.565
C1	C2	H12	107.831	C1	C3	C5	116.464
C1	C3	H11	109.565	C1	C3	H13	107.831
C2	C1	C3	116.783	C2	C1	H8	109.210
C2	C1	H9	107.849	C2	C4	C6	113.598
C2	C4	H14	108.543	C2	C4	H16	110.504
C3	C1	H8	107.849	C3	C1	H9	109.210
C3	C5	C7	113.598	C3	C5	H15	108.543
C3	C5	H17	110.504	C4	C2	H10	107.674
C4	C2	H12	109.555	C4	C6	C7	116.380
C4	C6	H18	107.893	C4	C6	H20	109.129
C5	C3	H11	107.674	C5	C3	H13	109.555
C5	C7	C6	116.380	C5	C7	H19	107.893
C5	C7	H21	109.129	C6	C4	H14	107.817
C6	C4	H16	110.359	C6	C7	H19	109.056
C6	C7	H21	108.182	C7	C5	H15	107.817
C7	C5	H17	110.359	C7	C6	H18	109.056
C7	C6	H20	108.182	H8	C1	H9	105.354
H10	C2	H12	105.180	H11	C3	H13	105.180
H14	C4	H16	105.657	H15	C5	H17	105.657
H18	C6	H20	105.688	H19	C7	H21	105.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.061
3	C	-0.061
4	C	-0.048
5	C	-0.048
6	C	-0.051
7	C	-0.051
8	H	0.029
9	H	0.029
10	H	0.027
11	H	0.027
12	H	0.024
13	H	0.024
14	H	0.026
15	H	0.026
16	H	0.024
17	H	0.024
18	H	0.028
19	H	0.028
20	H	0.023
21	H	0.023

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	-0.004	0.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.463	-0.108	0.000
y	-0.108	-46.431	0.000
z	0.000	0.000	-46.872

Traceless
	x	y	z
x	0.189	-0.108	0.000
y	-0.108	0.236	0.000
z	0.000	0.000	-0.425

Polar
3z²-r²	-0.850
x²-y²	-0.032
xy	-0.108
xz	0.000
yz	0.000

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

	x	y	z
x	10.206	0.394	0.000
y	0.394	11.576	0.000
z	0.000	0.000	11.965

<r²> (average value of r²) Å²

<r²>	228.315
(<r²>)^1/2	15.110

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HSEh1PBE/cc-pVDZ

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: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)