CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-272.574744
Energy at 298.15K	-272.589625
Nuclear repulsion energy	321.579885

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	3004	110.17
2	A₁	3109	2994	0.04
3	A₁	3053	2941	19.44
4	A₁	3049	2937	53.68
5	A₁	1555	1497	0.77
6	A₁	1527	1470	9.80
7	A₁	1359	1309	1.89
8	A₁	1290	1243	1.57
9	A₁	1167	1124	1.83
10	A₁	1013	976	0.04
11	A₁	926	891	4.32
12	A₁	883	851	2.70
13	A₁	823	792	0.14
14	A₁	758	730	1.25
15	A₁	399	384	0.03
16	A₂	3091	2977	0.00
17	A₂	3037	2925	0.00
18	A₂	1521	1465	0.00
19	A₂	1326	1277	0.00
20	A₂	1274	1227	0.00
21	A₂	1249	1203	0.00
22	A₂	1135	1093	0.00
23	A₂	980	944	0.00
24	A₂	968	933	0.00
25	A₂	545	525	0.00
26	A₂	157	151	0.00
27	B₁	3121	3005	62.29
28	B₁	3109	2994	11.81
29	B₁	3049	2937	106.41
30	B₁	1535	1478	8.05
31	B₁	1357	1307	0.28
32	B₁	1254	1207	6.68
33	B₁	1134	1092	0.38
34	B₁	1056	1017	0.52
35	B₁	977	941	0.53
36	B₁	880	848	3.11
37	B₁	830	800	0.59
38	B₁	437	421	0.03
39	B₂	3101	2986	60.86
40	B₂	3093	2979	39.19
41	B₂	3036	2924	66.76
42	B₂	1532	1476	3.24
43	B₂	1365	1315	4.66
44	B₂	1308	1260	0.25
45	B₂	1281	1234	0.40
46	B₂	1180	1136	0.60
47	B₂	1064	1025	0.53
48	B₂	971	935	0.80
49	B₂	803	774	5.37
50	B₂	754	726	0.24
51	B₂	319	307	0.17

Unscaled Zero Point Vibrational Energy (zpe) 38927.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 37491.0 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/LANL2DZ

A	B	C
0.11863	0.10325	0.08908

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.416
C2	0.000	1.156	0.349
C3	0.000	-1.156	0.349
C4	1.277	0.798	-0.503
C5	-1.277	0.798	-0.503
C6	-1.277	-0.798	-0.503
C7	1.277	-0.798	-0.503
H8	-0.906	0.000	2.052
H9	0.906	0.000	2.052
H10	0.000	2.189	0.738
H11	0.000	-2.189	0.738
H12	2.193	1.193	-0.024
H13	-2.193	-1.193	-0.024
H14	2.193	-1.193	-0.024
H15	-2.193	1.193	-0.024
H16	1.212	-1.219	-1.524
H17	-1.212	1.219	-1.524
H18	1.212	1.219	-1.524
H19	-1.212	-1.219	-1.524

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5736	1.5736	2.4394	2.4394	2.4394	2.4394	1.1064	1.1064	2.2921	2.2921	2.8817	2.8817	2.8817	2.8817	3.4057	3.4057	3.4057	3.4057
C2	1.5736		2.3119	1.5758	1.5758	2.4848	2.4848	2.2488	2.2488	1.1044	3.3680	2.2246	3.2347	3.2347	2.2246	3.2578	2.2313	2.2313	3.2578
C3	1.5736	2.3119		2.4848	2.4848	1.5758	1.5758	2.2488	2.2488	3.3680	1.1044	3.2347	2.2246	2.2246	3.2347	2.2313	3.2578	3.2578	2.2313
C4	2.4394	1.5758	2.4848		2.5536	3.0116	1.5965	3.4535	2.7019	2.2595	3.4779	1.1066	4.0289	2.2433	3.5248	2.2616	2.7225	1.1062	3.3620
C5	2.4394	1.5758	2.4848	2.5536		1.5965	3.0116	2.7019	3.4535	2.2595	3.4779	3.5248	2.2433	4.0289	1.1066	3.3620	1.1062	2.7225	2.2616
C6	2.4394	2.4848	1.5758	3.0116	1.5965		2.5536	2.7019	3.4535	3.4779	2.2595	4.0289	1.1066	3.5248	2.2433	2.7225	2.2616	3.3620	1.1062
C7	2.4394	2.4848	1.5758	1.5965	3.0116	2.5536		3.4535	2.7019	3.4779	2.2595	2.2433	3.5248	1.1066	4.0289	1.1062	3.3620	2.2616	2.7225
H8	1.1064	2.2488	2.2488	3.4535	2.7019	2.7019	3.4535		1.8117	2.7092	2.7092	3.9155	2.7175	3.9155	2.7175	4.3306	3.7899	4.3306	3.7899
H9	1.1064	2.2488	2.2488	2.7019	3.4535	3.4535	2.7019	1.8117		2.7092	2.7092	2.7175	3.9155	2.7175	3.9155	3.7899	4.3306	3.7899	4.3306
H10	2.2921	1.1044	3.3680	2.2595	2.2595	3.4779	3.4779	2.7092	2.7092		4.3789	2.5264	4.1021	4.1021	2.5264	4.2661	2.7435	2.7435	4.2661
H11	2.2921	3.3680	1.1044	3.4779	3.4779	2.2595	2.2595	2.7092	2.7092	4.3789		4.1021	2.5264	2.5264	4.1021	2.7435	4.2661	4.2661	2.7435
H12	2.8817	2.2246	3.2347	1.1066	3.5248	4.0289	2.2433	3.9155	2.7175	2.5264	4.1021		4.9925	2.3852	4.3859	3.0048	3.7207	1.7931	4.4336
H13	2.8817	3.2347	2.2246	4.0289	2.2433	1.1066	3.5248	2.7175	3.9155	4.1021	2.5264	4.9925		4.3859	2.3852	3.7207	3.0048	4.4336	1.7931
H14	2.8817	3.2347	2.2246	2.2433	4.0289	3.5248	1.1066	3.9155	2.7175	4.1021	2.5264	2.3852	4.3859		4.9925	1.7931	4.4336	3.0048	3.7207
H15	2.8817	2.2246	3.2347	3.5248	1.1066	2.2433	4.0289	2.7175	3.9155	2.5264	4.1021	4.3859	2.3852	4.9925		4.4336	1.7931	3.7207	3.0048
H16	3.4057	3.2578	2.2313	2.2616	3.3620	2.7225	1.1062	4.3306	3.7899	4.2661	2.7435	3.0048	3.7207	1.7931	4.4336		3.4370	2.4373	2.4233
H17	3.4057	2.2313	3.2578	2.7225	1.1062	2.2616	3.3620	3.7899	4.3306	2.7435	4.2661	3.7207	3.0048	4.4336	1.7931	3.4370		2.4233	2.4373
H18	3.4057	2.2313	3.2578	1.1062	2.7225	3.3620	2.2616	4.3306	3.7899	2.7435	4.2661	1.7931	4.4336	3.0048	3.7207	2.4373	2.4233		3.4370
H19	3.4057	3.2578	2.2313	3.3620	2.2616	1.1062	2.7225	3.7899	4.3306	4.2661	2.7435	4.4336	1.7931	3.7207	3.0048	2.4233	2.4373	3.4370

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.528	C1	C2	C5	101.528
C1	C2	H10	116.628	C1	C3	C6	101.528
C1	C3	C7	101.528	C1	C3	H11	116.628
C2	C1	C3	94.546	C2	C1	H8	112.930
C2	C1	H9	112.930	C2	C4	C7	103.122
C2	C4	H12	110.845	C2	C4	H18	111.392
C2	C5	C6	103.122	C2	C5	H15	110.845
C2	C5	H17	111.392	C3	C1	H8	112.930
C3	C1	H9	112.930	C3	C6	C5	103.122
C3	C6	H13	110.845	C3	C6	H19	111.392
C3	C7	C4	103.122	C3	C7	H14	110.845
C3	C7	H16	111.392	C4	C2	C5	108.242
C4	C2	H10	113.763	C4	C7	H14	110.876
C4	C7	H16	112.337	C5	C2	H10	113.763
C5	C6	H13	110.876	C5	C6	H19	112.337
C6	C3	C7	108.242	C6	C3	H11	113.763
C6	C5	H15	110.876	C6	C5	H17	112.337
C7	C3	H11	113.763	C7	C4	H12	110.876
C7	C4	H18	112.337	H8	C1	H9	109.911
H12	C4	H18	108.252	H13	C6	H19	108.252
H14	C7	H16	108.252	H15	C5	H17	108.252

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)