CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-273.010736
Energy at 298.15K	-273.025811
Nuclear repulsion energy	328.764918

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	2990	66.73
2	A₁	3152	2970	3.28
3	A₁	3113	2933	11.99
4	A₁	3106	2926	32.30
5	A₁	1587	1495	0.31
6	A₁	1550	1461	6.19
7	A₁	1392	1311	1.79
8	A₁	1331	1254	0.71
9	A₁	1198	1129	1.48
10	A₁	1051	990	0.08
11	A₁	969	913	1.06
12	A₁	918	865	0.95
13	A₁	852	803	0.01
14	A₁	786	741	0.82
15	A₁	414	390	0.00
16	A₂	3151	2969	0.00
17	A₂	3104	2925	0.00
18	A₂	1544	1455	0.00
19	A₂	1377	1297	0.00
20	A₂	1337	1260	0.00
21	A₂	1275	1201	0.00
22	A₂	1173	1105	0.00
23	A₂	1011	952	0.00
24	A₂	985	929	0.00
25	A₂	549	517	0.00
26	A₂	147	138	0.00
27	B₁	3170	2986	48.86
28	B₁	3165	2982	2.11
29	B₁	3113	2933	63.23
30	B₁	1564	1474	5.20
31	B₁	1393	1313	0.00
32	B₁	1284	1210	2.45
33	B₁	1165	1097	0.15
34	B₁	1079	1016	0.02
35	B₁	1003	945	0.84
36	B₁	940	886	0.61
37	B₁	830	782	0.31
38	B₁	460	433	0.02
39	B₂	3155	2972	2.65
40	B₂	3146	2965	70.80
41	B₂	3104	2924	42.24
42	B₂	1557	1467	1.62
43	B₂	1385	1305	1.58
44	B₂	1326	1249	0.00
45	B₂	1311	1235	0.80
46	B₂	1225	1155	0.25
47	B₂	1117	1052	0.14
48	B₂	1000	943	0.47
49	B₂	857	807	1.74
50	B₂	789	744	0.04
51	B₂	339	320	0.12

Unscaled Zero Point Vibrational Energy (zpe) 39860.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 37556.3 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 MP2=FULL/6-31G*

A	B	C
0.12434	0.10812	0.09335

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.380
C2	0.000	1.126	0.338
C3	0.000	-1.126	0.338
C4	1.245	0.777	-0.491
C5	-1.245	0.777	-0.491
C6	-1.245	-0.777	-0.491
C7	1.245	-0.777	-0.491
H8	-0.892	0.000	2.016
H9	0.892	0.000	2.016
H10	0.000	2.149	0.729
H11	0.000	-2.149	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	1.197	-1.203	-1.498
H17	-1.197	1.203	-1.498
H18	1.197	1.203	-1.498
H19	-1.197	-1.203	-1.498

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5340	1.5340	2.3776	2.3776	2.3776	2.3776	1.0960	1.0960	2.2454	2.2454	2.8176	2.8176	2.8176	2.8176	3.3412	3.3412	3.3412	3.3412
C2	1.5340		2.2527	1.5360	1.5360	2.4212	2.4212	2.2092	2.2092	1.0946	3.2985	2.1795	3.1663	3.1663	2.1795	3.1988	2.1939	2.1939	3.1988
C3	1.5340	2.2527		2.4212	2.4212	1.5360	1.5360	2.2092	2.2092	3.2985	1.0946	3.1663	2.1795	2.1795	3.1663	2.1939	3.1988	3.1988	2.1939
C4	2.3776	1.5360	2.4212		2.4906	2.9361	1.5548	3.3849	2.6483	2.2178	3.4060	1.0954	3.9435	2.2002	3.4511	2.2225	2.6765	1.0950	3.3022
C5	2.3776	1.5360	2.4212	2.4906		1.5548	2.9361	2.6483	3.3849	2.2178	3.4060	3.4511	2.2002	3.9435	1.0954	3.3022	1.0950	2.6765	2.2225
C6	2.3776	2.4212	1.5360	2.9361	1.5548		2.4906	2.6483	3.3849	3.4060	2.2178	3.9435	1.0954	3.4511	2.2002	2.6765	2.2225	3.3022	1.0950
C7	2.3776	2.4212	1.5360	1.5548	2.9361	2.4906		3.3849	2.6483	3.4060	2.2178	2.2002	3.4511	1.0954	3.9435	1.0950	3.3022	2.2225	2.6765
H8	1.0960	2.2092	2.2092	3.3849	2.6483	2.6483	3.3849		1.7843	2.6594	2.6594	3.8409	2.6607	3.8409	2.6607	4.2622	3.7274	4.2622	3.7274
H9	1.0960	2.2092	2.2092	2.6483	3.3849	3.3849	2.6483	1.7843		2.6594	2.6594	2.6607	3.8409	2.6607	3.8409	3.7274	4.2622	3.7274	4.2622
H10	2.2454	1.0946	3.2985	2.2178	2.2178	3.4060	3.4060	2.6594	2.6594		4.2980	2.4765	4.0246	4.0246	2.4765	4.1987	2.6998	2.6998	4.1987
H11	2.2454	3.2985	1.0946	3.4060	3.4060	2.2178	2.2178	2.6594	2.6594	4.2980		4.0246	2.4765	2.4765	4.0246	2.6998	4.1987	4.1987	2.6998
H12	2.8176	2.1795	3.1663	1.0954	3.4511	3.9435	2.2002	3.8409	2.6607	2.4765	4.0246		4.8966	2.3417	4.3004	2.9569	3.6617	1.7634	4.3637
H13	2.8176	3.1663	2.1795	3.9435	2.2002	1.0954	3.4511	2.6607	3.8409	4.0246	2.4765	4.8966		4.3004	2.3417	3.6617	2.9569	4.3637	1.7634
H14	2.8176	3.1663	2.1795	2.2002	3.9435	3.4511	1.0954	3.8409	2.6607	4.0246	2.4765	2.3417	4.3004		4.8966	1.7634	4.3637	2.9569	3.6617
H15	2.8176	2.1795	3.1663	3.4511	1.0954	2.2002	3.9435	2.6607	3.8409	2.4765	4.0246	4.3004	2.3417	4.8966		4.3637	1.7634	3.6617	2.9569
H16	3.3412	3.1988	2.1939	2.2225	3.3022	2.6765	1.0950	4.2622	3.7274	4.1987	2.6998	2.9569	3.6617	1.7634	4.3637		3.3945	2.4058	2.3948
H17	3.3412	2.1939	3.1988	2.6765	1.0950	2.2225	3.3022	3.7274	4.2622	2.6998	4.1987	3.6617	2.9569	4.3637	1.7634	3.3945		2.3948	2.4058
H18	3.3412	2.1939	3.1988	1.0950	2.6765	3.3022	2.2225	4.2622	3.7274	2.6998	4.1987	1.7634	4.3637	2.9569	3.6617	2.4058	2.3948		3.3945
H19	3.3412	3.1988	2.1939	3.3022	2.2225	1.0950	2.6765	3.7274	4.2622	4.1987	2.6998	4.3637	1.7634	3.6617	2.9569	2.3948	2.4058	3.3945

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.508	C1	C2	C5	101.508
C1	C2	H10	116.351	C1	C3	C6	101.508
C1	C3	C7	101.508	C1	C3	H11	116.351
C2	C1	C3	94.489	C2	C1	H8	113.226
C2	C1	H9	113.226	C2	C4	C7	103.130
C2	C4	H12	110.722	C2	C4	H18	111.895
C2	C5	C6	103.130	C2	C5	H15	110.722
C2	C5	H17	111.895	C3	C1	H8	113.226
C3	C1	H9	113.226	C3	C6	C5	103.130
C3	C6	H13	110.722	C3	C6	H19	111.895
C3	C7	C4	103.130	C3	C7	H14	110.722
C3	C7	H16	111.895	C4	C2	C5	108.332
C4	C2	H10	113.870	C4	C7	H14	111.049
C4	C7	H16	112.864	C5	C2	H10	113.870
C5	C6	H13	111.049	C5	C6	H19	112.864
C6	C3	C7	108.332	C6	C3	H11	113.870
C6	C5	H15	111.049	C6	C5	H17	112.864
C7	C3	H11	113.870	C7	C4	H12	111.049
C7	C4	H18	112.864	H8	C1	H9	108.973
H12	C4	H18	107.232	H13	C6	H19	107.232
H14	C7	H16	107.232	H15	C5	H17	107.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2=FULL/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=FULL/6-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)