CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-272.975905
Energy at 298.15K	-272.990965
HF Energy	-272.060309
Nuclear repulsion energy	328.415390

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	2992	67.09
2	A₁	3152	2972	3.19
3	A₁	3113	2935	13.07
4	A₁	3105	2928	31.78
5	A₁	1586	1495	0.29
6	A₁	1550	1461	5.99
7	A₁	1389	1310	1.69
8	A₁	1328	1253	0.71
9	A₁	1196	1128	1.46
10	A₁	1049	989	0.08
11	A₁	967	912	1.04
12	A₁	917	865	0.94
13	A₁	851	803	0.00
14	A₁	785	740	0.80
15	A₁	413	389	0.00
16	A₂	3151	2971	0.00
17	A₂	3104	2927	0.00
18	A₂	1543	1455	0.00
19	A₂	1374	1296	0.00
20	A₂	1334	1258	0.00
21	A₂	1274	1201	0.00
22	A₂	1171	1104	0.00
23	A₂	1008	951	0.00
24	A₂	984	928	0.00
25	A₂	547	516	0.00
26	A₂	146	137	0.00
27	B₁	3169	2989	47.17
28	B₁	3164	2983	4.35
29	B₁	3113	2936	63.23
30	B₁	1563	1474	4.99
31	B₁	1391	1312	0.01
32	B₁	1282	1209	2.43
33	B₁	1162	1096	0.15
34	B₁	1076	1015	0.02
35	B₁	1002	945	0.83
36	B₁	938	885	0.59
37	B₁	830	782	0.30
38	B₁	459	433	0.02
39	B₂	3155	2975	2.98
40	B₂	3146	2967	71.03
41	B₂	3104	2927	42.47
42	B₂	1556	1468	1.53
43	B₂	1383	1304	1.47
44	B₂	1322	1247	0.00
45	B₂	1309	1234	0.77
46	B₂	1224	1154	0.25
47	B₂	1115	1051	0.14
48	B₂	999	942	0.47
49	B₂	855	806	1.72
50	B₂	787	742	0.04
51	B₂	338	318	0.11

Unscaled Zero Point Vibrational Energy (zpe) 39823.3 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 37553.4 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 MP2/6-31G*

A	B	C
0.12411	0.10783	0.09311

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.381
C2	0.000	1.127	0.339
C3	0.000	-1.127	0.339
C4	1.245	0.778	-0.491
C5	-1.245	0.778	-0.491
C6	-1.245	-0.778	-0.491
C7	1.245	-0.778	-0.491
H8	-0.893	0.000	2.017
H9	0.893	0.000	2.017
H10	0.000	2.150	0.729
H11	0.000	-2.150	0.729
H12	2.150	1.171	-0.015
H13	-2.150	-1.171	-0.015
H14	2.150	-1.171	-0.015
H15	-2.150	1.171	-0.015
H16	1.195	-1.202	-1.500
H17	-1.195	1.202	-1.500
H18	1.195	1.202	-1.500
H19	-1.195	-1.202	-1.500

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5348	1.5348	2.3790	2.3790	2.3790	2.3790	1.0963	1.0963	2.2463	2.2463	2.8183	2.8183	2.8183	2.8183	3.3419	3.3419	3.3419	3.3419
C2	1.5348		2.2543	1.5369	1.5369	2.4227	2.4227	2.2097	2.2097	1.0947	3.3001	2.1795	3.1673	3.1673	2.1795	3.1988	2.1941	2.1941	3.1988
C3	1.5348	2.2543		2.4227	2.4227	1.5369	1.5369	2.2097	2.2097	3.3001	1.0947	3.1673	2.1795	2.1795	3.1673	2.1941	3.1988	3.1988	2.1941
C4	2.3790	1.5369	2.4227		2.4910	2.9370	1.5559	3.3862	2.6492	2.2187	3.4077	1.0954	3.9443	2.2012	3.4514	2.2225	2.6745	1.0952	3.3005
C5	2.3790	1.5369	2.4227	2.4910		1.5559	2.9370	2.6492	3.3862	2.2187	3.4077	3.4514	2.2012	3.9443	1.0954	3.3005	1.0952	2.6745	2.2225
C6	2.3790	2.4227	1.5369	2.9370	1.5559		2.4910	2.6492	3.3862	3.4077	2.2187	3.9443	1.0954	3.4514	2.2012	2.6745	2.2225	3.3005	1.0952
C7	2.3790	2.4227	1.5369	1.5559	2.9370	2.4910		3.3862	2.6492	3.4077	2.2187	2.2012	3.4514	1.0954	3.9443	1.0952	3.3005	2.2225	2.6745
H8	1.0963	2.2097	2.2097	3.3862	2.6492	2.6492	3.3862		1.7858	2.6600	2.6600	3.8418	2.6608	3.8418	2.6608	4.2624	3.7282	4.2624	3.7282
H9	1.0963	2.2097	2.2097	2.6492	3.3862	3.3862	2.6492	1.7858		2.6600	2.6600	2.6608	3.8418	2.6608	3.8418	3.7282	4.2624	3.7282	4.2624
H10	2.2463	1.0947	3.3001	2.2187	2.2187	3.4077	3.4077	2.6600	2.6600		4.2996	2.4767	4.0259	4.0259	2.4767	4.1988	2.7010	2.7010	4.1988
H11	2.2463	3.3001	1.0947	3.4077	3.4077	2.2187	2.2187	2.6600	2.6600	4.2996		4.0259	2.4767	2.4767	4.0259	2.7010	4.1988	4.1988	2.7010
H12	2.8183	2.1795	3.1673	1.0954	3.4514	3.9443	2.2012	3.8418	2.6608	2.4767	4.0259		4.8971	2.3429	4.3003	2.9579	3.6600	1.7657	4.3620
H13	2.8183	3.1673	2.1795	3.9443	2.2012	1.0954	3.4514	2.6608	3.8418	4.0259	2.4767	4.8971		4.3003	2.3429	3.6600	2.9579	4.3620	1.7657
H14	2.8183	3.1673	2.1795	2.2012	3.9443	3.4514	1.0954	3.8418	2.6608	4.0259	2.4767	2.3429	4.3003		4.8971	1.7657	4.3620	2.9579	3.6600
H15	2.8183	2.1795	3.1673	3.4514	1.0954	2.2012	3.9443	2.6608	3.8418	2.4767	4.0259	4.3003	2.3429	4.8971		4.3620	1.7657	3.6600	2.9579
H16	3.3419	3.1988	2.1941	2.2225	3.3005	2.6745	1.0952	4.2624	3.7282	4.1988	2.7010	2.9579	3.6600	1.7657	4.3620		3.3897	2.4036	2.3901
H17	3.3419	2.1941	3.1988	2.6745	1.0952	2.2225	3.3005	3.7282	4.2624	2.7010	4.1988	3.6600	2.9579	4.3620	1.7657	3.3897		2.3901	2.4036
H18	3.3419	2.1941	3.1988	1.0952	2.6745	3.3005	2.2225	4.2624	3.7282	2.7010	4.1988	1.7657	4.3620	2.9579	3.6600	2.4036	2.3901		3.3897
H19	3.3419	3.1988	2.1941	3.3005	2.2225	1.0952	2.6745	3.7282	4.2624	4.1988	2.7010	4.3620	1.7657	3.6600	2.9579	2.3901	2.4036	3.3897

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.518	C1	C2	C5	101.518
C1	C2	H10	116.355	C1	C3	C6	101.518
C1	C3	C7	101.518	C1	C3	H11	116.355
C2	C1	C3	94.510	C2	C1	H8	113.190
C2	C1	H9	113.190	C2	C4	C7	103.132
C2	C4	H12	110.667	C2	C4	H18	111.843
C2	C5	C6	103.132	C2	C5	H15	110.667
C2	C5	H17	111.843	C3	C1	H8	113.190
C3	C1	H9	113.190	C3	C6	C5	103.132
C3	C6	H13	110.667	C3	C6	H19	111.843
C3	C7	C4	103.132	C3	C7	H14	110.667
C3	C7	H16	111.843	C4	C2	C5	108.272
C4	C2	H10	113.885	C4	C7	H14	111.051
C4	C7	H16	112.768	C5	C2	H10	113.885
C5	C6	H13	111.051	C5	C6	H19	112.768
C6	C3	C7	108.272	C6	C3	H11	113.885
C6	C5	H15	111.051	C6	C5	H17	112.768
C7	C3	H11	113.885	C7	C4	H12	111.051
C7	C4	H18	112.768	H8	C1	H9	109.075
H12	C4	H18	107.417	H13	C6	H19	107.417
H14	C7	H16	107.417	H15	C5	H17	107.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2/6-31G*

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 C7H12 (Norbornane)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)