CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-272.058068
Energy at 298.15K	-272.074016
Nuclear repulsion energy	328.250304

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3258	138.55
2	A₁	3253	3253	1.24
3	A₁	3211	3211	17.48
4	A₁	3199	3199	53.50
5	A₁	1670	1670	0.06
6	A₁	1638	1638	2.92
7	A₁	1482	1482	0.77
8	A₁	1421	1421	0.63
9	A₁	1272	1272	1.09
10	A₁	1078	1078	0.03
11	A₁	994	994	0.83
12	A₁	943	943	0.66
13	A₁	881	881	0.12
14	A₁	815	815	0.74
15	A₁	429	429	0.00
16	A₂	3226	3226	0.00
17	A₂	3195	3195	0.00
18	A₂	1623	1623	0.00
19	A₂	1468	1468	0.00
20	A₂	1428	1428	0.00
21	A₂	1353	1353	0.00
22	A₂	1239	1239	0.00
23	A₂	1042	1042	0.00
24	A₂	1031	1031	0.00
25	A₂	586	586	0.00
26	A₂	171	171	0.00
27	B₁	3251	3251	85.52
28	B₁	3241	3241	10.10
29	B₁	3210	3210	109.30
30	B₁	1648	1648	2.47
31	B₁	1477	1477	0.68
32	B₁	1379	1379	1.65
33	B₁	1219	1219	0.12
34	B₁	1124	1124	0.13
35	B₁	1044	1044	0.42
36	B₁	958	958	0.54
37	B₁	862	862	0.15
38	B₁	482	482	0.02
39	B₂	3245	3245	131.35
40	B₂	3232	3232	18.68
41	B₂	3195	3195	57.66
42	B₂	1636	1636	0.33
43	B₂	1481	1481	0.39
44	B₂	1408	1408	0.08
45	B₂	1399	1399	0.65
46	B₂	1316	1316	0.25
47	B₂	1194	1194	0.11
48	B₂	1033	1033	0.38
49	B₂	877	877	1.49
50	B₂	826	826	0.05
51	B₂	360	360	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41500.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 41500.4 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 CBS-Q

A	B	C
0.12327	0.10721	0.09257

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

Geometric Data calculated at CBS-Q

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.382
C2	0.000	1.129	0.337
C3	0.000	-1.129	0.337
C4	1.253	0.780	-0.491
C5	-1.253	0.780	-0.491
C6	-1.253	-0.780	-0.491
C7	1.253	-0.780	-0.491
H8	-0.884	0.000	2.018
H9	0.884	0.000	2.018
H10	0.000	2.145	0.724
H11	0.000	-2.145	0.724
H12	2.150	1.169	-0.015
H13	-2.150	-1.169	-0.015
H14	2.150	-1.169	-0.015
H15	-2.150	1.169	-0.015
H16	1.213	-1.201	-1.493
H17	-1.213	1.201	-1.493
H18	1.213	1.201	-1.493
H19	-1.213	-1.201	-1.493

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5387	1.5387	2.3847	2.3847	2.3847	2.3847	1.0889	1.0889	2.2434	2.2434	2.8186	2.8186	2.8186	2.8186	3.3438	3.3438	3.3438	3.3438
C2	1.5387		2.2584	1.5419	1.5419	2.4286	2.4286	2.2093	2.2093	1.0865	3.2965	2.1794	3.1671	3.1671	2.1794	3.2013	2.1967	2.1967	3.2013
C3	1.5387	2.2584		2.4286	2.4286	1.5419	1.5419	2.2093	2.2093	3.2965	1.0865	3.1671	2.1794	2.1794	3.1671	2.1967	3.2013	3.2013	2.1967
C4	2.3847	1.5419	2.4286		2.5053	2.9508	1.5590	3.3865	2.6527	2.2155	3.4052	1.0882	3.9502	2.1976	3.4582	2.2197	2.6942	1.0877	3.3170
C5	2.3847	1.5419	2.4286	2.5053		1.5590	2.9508	2.6527	3.3865	2.2155	3.4052	3.4582	2.1976	3.9502	1.0882	3.3170	1.0877	2.6942	2.2197
C6	2.3847	2.4286	1.5419	2.9508	1.5590		2.5053	2.6527	3.3865	3.4052	2.2155	3.9502	1.0882	3.4582	2.1976	2.6942	2.2197	3.3170	1.0877
C7	2.3847	2.4286	1.5419	1.5590	2.9508	2.5053		3.3865	2.6527	3.4052	2.2155	2.1976	3.4582	1.0882	3.9502	1.0877	3.3170	2.2197	2.6942
H8	1.0889	2.2093	2.2093	3.3865	2.6527	2.6527	3.3865		1.7688	2.6561	2.6561	3.8352	2.6649	3.8352	2.6649	4.2619	3.7248	4.2619	3.7248
H9	1.0889	2.2093	2.2093	2.6527	3.3865	3.3865	2.6527	1.7688		2.6561	2.6561	2.6649	3.8352	2.6649	3.8352	3.7248	4.2619	3.7248	4.2619
H10	2.2434	1.0865	3.2965	2.2155	2.2155	3.4052	3.4052	2.6561	2.6561		4.2891	2.4742	4.0188	4.0188	2.4742	4.1924	2.6974	2.6974	4.1924
H11	2.2434	3.2965	1.0865	3.4052	3.4052	2.2155	2.2155	2.6561	2.6561	4.2891		4.0188	2.4742	2.4742	4.0188	2.6974	4.1924	4.1924	2.6974
H12	2.8186	2.1794	3.1671	1.0882	3.4582	3.9502	2.1976	3.8352	2.6649	2.4742	4.0188		4.8953	2.3383	4.3007	2.9462	3.6735	1.7506	4.3715
H13	2.8186	3.1671	2.1794	3.9502	2.1976	1.0882	3.4582	2.6649	3.8352	4.0188	2.4742	4.8953		4.3007	2.3383	3.6735	2.9462	4.3715	1.7506
H14	2.8186	3.1671	2.1794	2.1976	3.9502	3.4582	1.0882	3.8352	2.6649	4.0188	2.4742	2.3383	4.3007		4.8953	1.7506	4.3715	2.9462	3.6735
H15	2.8186	2.1794	3.1671	3.4582	1.0882	2.1976	3.9502	2.6649	3.8352	2.4742	4.0188	4.3007	2.3383	4.8953		4.3715	1.7506	3.6735	2.9462
H16	3.3438	3.2013	2.1967	2.2197	3.3170	2.6942	1.0877	4.2619	3.7248	4.1924	2.6974	2.9462	3.6735	1.7506	4.3715		3.4129	2.4014	2.4251
H17	3.3438	2.1967	3.2013	2.6942	1.0877	2.2197	3.3170	3.7248	4.2619	2.6974	4.1924	3.6735	2.9462	4.3715	1.7506	3.4129		2.4251	2.4014
H18	3.3438	2.1967	3.2013	1.0877	2.6942	3.3170	2.2197	4.2619	3.7248	2.6974	4.1924	1.7506	4.3715	2.9462	3.6735	2.4014	2.4251		3.4129
H19	3.3438	3.2013	2.1967	3.3170	2.2197	1.0877	2.6942	3.7248	4.2619	4.1924	2.6974	4.3715	1.7506	3.6735	2.9462	2.4251	2.4014	3.4129

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.448	C1	C2	C5	101.448
C1	C2	H10	116.360	C1	C3	C6	101.448
C1	C3	C7	101.448	C1	C3	H11	116.360
C2	C1	C3	94.418	C2	C1	H8	113.344
C2	C1	H9	113.344	C2	C4	C7	103.107
C2	C4	H12	110.738	C2	C4	H18	112.154
C2	C5	C6	103.107	C2	C5	H15	110.738
C2	C5	H17	112.154	C3	C1	H8	113.344
C3	C1	H9	113.344	C3	C6	C5	103.107
C3	C6	H13	110.738	C3	C6	H19	112.154
C3	C7	C4	103.107	C3	C7	H14	110.738
C3	C7	H16	112.154	C4	C2	C5	108.667
C4	C2	H10	113.773	C4	C7	H14	110.981
C4	C7	H16	112.782	C5	C2	H10	113.773
C5	C6	H13	110.981	C5	C6	H19	112.782
C6	C3	C7	108.667	C6	C3	H11	113.773
C6	C5	H15	110.981	C6	C5	H17	112.782
C7	C3	H11	113.773	C7	C4	H12	110.981
C7	C4	H18	112.782	H8	C1	H9	108.633
H12	C4	H18	107.136	H13	C6	H19	107.136
H14	C7	H16	107.136	H15	C5	H17	107.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)