CCCBDB calculation results Page

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

Energy calculated at G3

	hartrees
Energy at 0K	-272.061200
Energy at 298.15K	-272.077169
Nuclear repulsion energy	328.678094

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3080	127.53
2	A₁	3266	3077	15.92
3	A₁	3224	3038	13.58
4	A₁	3213	3028	53.68
5	A₁	1679	1582	0.04
6	A₁	1648	1552	2.79
7	A₁	1492	1406	0.65
8	A₁	1428	1346	0.65
9	A₁	1279	1205	1.07
10	A₁	1083	1021	0.03
11	A₁	996	939	0.87
12	A₁	948	893	0.60
13	A₁	886	834	0.15
14	A₁	817	770	0.68
15	A₁	430	405	0.00
16	A₂	3237	3050	0.00
17	A₂	3208	3023	0.00
18	A₂	1633	1539	0.00
19	A₂	1475	1389	0.00
20	A₂	1443	1360	0.00
21	A₂	1361	1283	0.00
22	A₂	1247	1174	0.00
23	A₂	1051	990	0.00
24	A₂	1036	976	0.00
25	A₂	587	553	0.00
26	A₂	171	161	0.00
27	B₁	3262	3073	88.79
28	B₁	3253	3065	6.98
29	B₁	3223	3037	109.37
30	B₁	1657	1561	2.30
31	B₁	1488	1402	0.76
32	B₁	1386	1306	1.66
33	B₁	1228	1157	0.11
34	B₁	1131	1066	0.13
35	B₁	1049	988	0.35
36	B₁	961	906	0.55
37	B₁	869	819	0.12
38	B₁	483	455	0.05
39	B₂	3259	3070	131.71
40	B₂	3243	3055	16.26
41	B₂	3209	3023	58.17
42	B₂	1646	1551	0.26
43	B₂	1493	1407	0.28
44	B₂	1422	1340	0.20
45	B₂	1407	1325	0.44
46	B₂	1323	1247	0.26
47	B₂	1202	1132	0.14
48	B₂	1039	979	0.41
49	B₂	881	830	1.44
50	B₂	828	780	0.06
51	B₂	361	340	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41704.0 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 39293.6 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	101.451	C1	C2	C5	101.451
C1	C2	H10	116.360	C1	C3	C6	101.451
C1	C3	C7	101.451	C1	C3	H11	116.360
C2	C1	C3	94.412	C2	C1	H8	113.338
C2	C1	H9	113.338	C2	C4	C7	103.107
C2	C4	H12	110.733	C2	C4	H18	112.138
C2	C5	C6	103.107	C2	C5	H15	110.733
C2	C5	H17	112.138	C3	C1	H8	113.338
C3	C1	H9	113.338	C3	C6	C5	103.107
C3	C6	H13	110.733	C3	C6	H19	112.138
C3	C7	C4	103.107	C3	C7	H14	110.733
C3	C7	H16	112.138	C4	C2	C5	108.666
C4	C2	H10	113.771	C4	C7	H14	110.994
C4	C7	H16	112.764	C5	C2	H10	113.771
C5	C6	H13	110.994	C5	C6	H19	112.764
C6	C3	C7	108.666	C6	C3	H11	113.771
C6	C5	H15	110.994	C6	C5	H17	112.764
C7	C3	H11	113.771	C7	C4	H12	110.994
C7	C4	H18	112.764	H8	C1	H9	108.659
H12	C4	H18	107.161	H13	C6	H19	107.161
H14	C7	H16	107.161	H15	C5	H17	107.161

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: G3

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: G3

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)