CCCBDB calculation results Page

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

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-272.518047
Energy at 298.15K	-272.533294
Nuclear repulsion energy	325.951878

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	2986	40.57
2	A₁	3189	2982	61.38
3	A₁	3140	2936	0.38
4	A₁	3134	2931	51.14
5	A₁	1629	1523	0.43
6	A₁	1596	1492	7.17
7	A₁	1430	1337	1.65
8	A₁	1360	1272	0.94
9	A₁	1232	1152	1.36
10	A₁	1057	989	0.05
11	A₁	969	906	1.47
12	A₁	924	865	1.23
13	A₁	864	808	0.15
14	A₁	801	749	0.92
15	A₁	423	395	0.00
16	A₂	3161	2956	0.00
17	A₂	3122	2920	0.00
18	A₂	1593	1490	0.00
19	A₂	1412	1320	0.00
20	A₂	1390	1300	0.00
21	A₂	1315	1230	0.00
22	A₂	1208	1129	0.00
23	A₂	1026	959	0.00
24	A₂	1006	941	0.00
25	A₂	573	536	0.00
26	A₂	163	152	0.00
27	B₁	3192	2985	56.44
28	B₁	3180	2974	10.33
29	B₁	3136	2933	87.08
30	B₁	1608	1504	5.91
31	B₁	1438	1345	0.02
32	B₁	1313	1228	3.06
33	B₁	1198	1121	0.24
34	B₁	1101	1030	0.15
35	B₁	1013	947	0.43
36	B₁	930	870	1.01
37	B₁	855	799	0.32
38	B₁	467	437	0.02
39	B₂	3182	2975	87.39
40	B₂	3165	2960	9.31
41	B₂	3123	2920	53.54
42	B₂	1605	1501	2.08
43	B₂	1434	1341	2.36
44	B₂	1386	1296	0.38
45	B₂	1344	1257	0.38
46	B₂	1259	1177	0.34
47	B₂	1159	1084	0.32
48	B₂	1019	953	0.47
49	B₂	851	796	2.40
50	B₂	801	750	0.06
51	B₂	346	323	0.09

Unscaled Zero Point Vibrational Energy (zpe) 40506.3 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 37881.5 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 CID/6-31G

A	B	C
0.12209	0.10592	0.09153

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

Geometric Data calculated at CID/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.397
C2	0.000	1.139	0.342
C3	0.000	-1.139	0.342
C4	1.260	0.785	-0.496
C5	-1.260	0.785	-0.496
C6	-1.260	-0.785	-0.496
C7	1.260	-0.785	-0.496
H8	-0.891	0.000	2.031
H9	0.891	0.000	2.031
H10	0.000	2.159	0.728
H11	0.000	-2.159	0.728
H12	2.164	1.178	-0.022
H13	-2.164	-1.178	-0.022
H14	2.164	-1.178	-0.022
H15	-2.164	1.178	-0.022
H16	1.209	-1.206	-1.503
H17	-1.209	1.206	-1.503
H18	1.209	1.206	-1.503
H19	-1.209	-1.206	-1.503

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5526	1.5526	2.4059	2.4059	2.4059	2.4059	1.0931	1.0931	2.2601	2.2601	2.8440	2.8440	2.8440	2.8440	3.3659	3.3659	3.3659	3.3659
C2	1.5526		2.2772	1.5540	1.5540	2.4476	2.4476	2.2234	2.2234	1.0909	3.3199	2.1952	3.1915	3.1915	2.1952	3.2191	2.2069	2.2069	3.2191
C3	1.5526	2.2772		2.4476	2.4476	1.5540	1.5540	2.2234	2.2234	3.3199	1.0909	3.1915	2.1952	2.1952	3.1915	2.2069	3.2191	3.2191	2.2069
C4	2.4059	1.5540	2.4476		2.5207	2.9698	1.5702	3.4100	2.6717	2.2301	3.4282	1.0938	3.9761	2.2129	3.4798	2.2319	2.7000	1.0931	3.3282
C5	2.4059	1.5540	2.4476	2.5207		1.5702	2.9698	2.6717	3.4100	2.2301	3.4282	3.4798	2.2129	3.9761	1.0938	3.3282	1.0931	2.7000	2.2319
C6	2.4059	2.4476	1.5540	2.9698	1.5702		2.5207	2.6717	3.4100	3.4282	2.2301	3.9761	1.0938	3.4798	2.2129	2.7000	2.2319	3.3282	1.0931
C7	2.4059	2.4476	1.5540	1.5702	2.9698	2.5207		3.4100	2.6717	3.4282	2.2301	2.2129	3.4798	1.0938	3.9761	1.0931	3.3282	2.2319	2.7000
H8	1.0931	2.2234	2.2234	3.4100	2.6717	2.6717	3.4100		1.7813	2.6742	2.6742	3.8649	2.6882	3.8649	2.6882	4.2842	3.7479	4.2842	3.7479
H9	1.0931	2.2234	2.2234	2.6717	3.4100	3.4100	2.6717	1.7813		2.6742	2.6742	2.6882	3.8649	2.6882	3.8649	3.7479	4.2842	3.7479	4.2842
H10	2.2601	1.0909	3.3199	2.2301	2.2301	3.4282	3.4282	2.6742	2.6742		4.3175	2.4918	4.0477	4.0477	2.4918	4.2144	2.7109	2.7109	4.2144
H11	2.2601	3.3199	1.0909	3.4282	3.4282	2.2301	2.2301	2.6742	2.6742	4.3175		4.0477	2.4918	2.4918	4.0477	2.7109	4.2144	4.2144	2.7109
H12	2.8440	2.1952	3.1915	1.0938	3.4798	3.9761	2.2129	3.8649	2.6882	2.4918	4.0477		4.9289	2.3567	4.3290	2.9650	3.6844	1.7629	4.3885
H13	2.8440	3.1915	2.1952	3.9761	2.2129	1.0938	3.4798	2.6882	3.8649	4.0477	2.4918	4.9289		4.3290	2.3567	3.6844	2.9650	4.3885	1.7629
H14	2.8440	3.1915	2.1952	2.2129	3.9761	3.4798	1.0938	3.8649	2.6882	4.0477	2.4918	2.3567	4.3290		4.9289	1.7629	4.3885	2.9650	3.6844
H15	2.8440	2.1952	3.1915	3.4798	1.0938	2.2129	3.9761	2.6882	3.8649	2.4918	4.0477	4.3290	2.3567	4.9289		4.3885	1.7629	3.6844	2.9650
H16	3.3659	3.2191	2.2069	2.2319	3.3282	2.7000	1.0931	4.2842	3.7479	4.2144	2.7109	2.9650	3.6844	1.7629	4.3885		3.4150	2.4116	2.4179
H17	3.3659	2.2069	3.2191	2.7000	1.0931	2.2319	3.3282	3.7479	4.2842	2.7109	4.2144	3.6844	2.9650	4.3885	1.7629	3.4150		2.4179	2.4116
H18	3.3659	2.2069	3.2191	1.0931	2.7000	3.3282	2.2319	4.2842	3.7479	2.7109	4.2144	1.7629	4.3885	2.9650	3.6844	2.4116	2.4179		3.4150
H19	3.3659	3.2191	2.2069	3.3282	2.2319	1.0931	2.7000	3.7479	4.2842	4.2144	2.7109	4.3885	1.7629	3.6844	2.9650	2.4179	2.4116	3.4150

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.511	C1	C2	C5	101.511
C1	C2	H10	116.425	C1	C3	C6	101.511
C1	C3	C7	101.511	C1	C3	H11	116.425
C2	C1	C3	94.338	C2	C1	H8	113.213
C2	C1	H9	113.213	C2	C4	C7	103.149
C2	C4	H12	110.807	C2	C4	H18	111.783
C2	C5	C6	103.149	C2	C5	H15	110.807
C2	C5	H17	111.783	C3	C1	H8	113.213
C3	C1	H9	113.213	C3	C6	C5	103.149
C3	C6	H13	110.807	C3	C6	H19	111.783
C3	C7	C4	103.149	C3	C7	H14	110.807
C3	C7	H16	111.783	C4	C2	C5	108.396
C4	C2	H10	113.805	C4	C7	H14	111.070
C4	C7	H16	112.636	C5	C2	H10	113.805
C5	C6	H13	111.070	C5	C6	H19	112.636
C6	C3	C7	108.396	C6	C3	H11	113.805
C6	C5	H15	111.070	C6	C5	H17	112.636
C7	C3	H11	113.805	C7	C4	H12	111.070
C7	C4	H18	112.636	H8	C1	H9	109.130
H12	C4	H18	107.437	H13	C6	H19	107.437
H14	C7	H16	107.437	H15	C5	H17	107.437

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)