CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.503231
Energy at 298.15K	-273.518196
HF Energy	-272.149427
Nuclear repulsion energy	330.298669

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	2996	63.19
2	A₁	3137	2984	1.70
3	A₁	3090	2940	16.94
4	A₁	3075	2925	36.45
5	A₁	1541	1466	1.08
6	A₁	1504	1431	7.08
7	A₁	1353	1287	2.18
8	A₁	1300	1237	0.72
9	A₁	1179	1122	0.79
10	A₁	1032	982	0.09
11	A₁	958	912	1.37
12	A₁	906	862	1.09
13	A₁	831	791	0.03
14	A₁	770	733	0.74
15	A₁	403	384	0.00
16	A₂	3125	2973	0.00
17	A₂	3080	2930	0.00
18	A₂	1498	1425	0.00
19	A₂	1341	1276	0.00
20	A₂	1312	1248	0.00
21	A₂	1255	1194	0.00
22	A₂	1137	1081	0.00
23	A₂	992	943	0.00
24	A₂	957	910	0.00
25	A₂	535	509	0.00
26	A₂	122	116	0.00
27	B₁	3145	2992	34.66
28	B₁	3134	2982	15.03
29	B₁	3089	2939	70.72
30	B₁	1516	1443	6.74
31	B₁	1356	1290	0.09
32	B₁	1248	1188	2.11
33	B₁	1136	1081	0.01
34	B₁	1063	1011	0.06
35	B₁	975	928	0.62
36	B₁	926	881	0.97
37	B₁	802	763	0.27
38	B₁	441	419	0.01
39	B₂	3131	2979	39.94
40	B₂	3125	2973	32.97
41	B₂	3079	2929	44.86
42	B₂	1512	1438	3.34
43	B₂	1351	1286	1.87
44	B₂	1304	1241	0.23
45	B₂	1268	1206	1.35
46	B₂	1188	1130	0.26
47	B₂	1089	1036	0.23
48	B₂	976	928	0.47
49	B₂	844	803	2.35
50	B₂	773	736	0.16
51	B₂	329	313	0.16

Unscaled Zero Point Vibrational Energy (zpe) 39188.5 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 37284.0 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=FULL/aug-cc-pVTZ

A	B	C
0.12527	0.10922	0.09429

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

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.373
C2	0.000	1.123	0.339
C3	0.000	-1.123	0.339
C4	1.235	0.774	-0.489
C5	-1.235	0.774	-0.489
C6	-1.235	-0.774	-0.489
C7	1.235	-0.774	-0.489
H8	-0.891	0.000	2.001
H9	0.891	0.000	2.001
H10	0.000	2.137	0.729
H11	0.000	-2.137	0.729
H12	2.134	1.163	-0.015
H13	-2.134	-1.163	-0.015
H14	2.134	-1.163	-0.015
H15	-2.134	1.163	-0.015
H16	1.177	-1.192	-1.493
H17	-1.177	1.192	-1.493
H18	1.177	1.192	-1.493
H19	-1.177	-1.192	-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		1.5265	1.5265	2.3650	2.3650	2.3650	2.3650	1.0894	1.0894	2.2322	2.2322	2.7993	2.7993	2.7993	2.7993	3.3194	3.3194	3.3194	3.3194
C2	1.5265		2.2458	1.5273	1.5273	2.4106	2.4106	2.1943	2.1943	1.0866	3.2833	2.1640	3.1476	3.1476	2.1640	3.1778	2.1783	2.1783	3.1778
C3	1.5265	2.2458		2.4106	2.4106	1.5273	1.5273	2.1943	2.1943	3.2833	1.0866	3.1476	2.1640	2.1640	3.1476	2.1783	3.1778	3.1778	2.1783
C4	2.3650	1.5273	2.4106		2.4700	2.9154	1.5487	3.3640	2.6301	2.2060	3.3891	1.0885	3.9157	2.1881	3.4248	2.2082	2.6455	1.0884	3.2696
C5	2.3650	1.5273	2.4106	2.4700		1.5487	2.9154	2.6301	3.3640	2.2060	3.3891	3.4248	2.1881	3.9157	1.0885	3.2696	1.0884	2.6455	2.2082
C6	2.3650	2.4106	1.5273	2.9154	1.5487		2.4700	2.6301	3.3640	3.3891	2.2060	3.9157	1.0885	3.4248	2.1881	2.6455	2.2082	3.2696	1.0884
C7	2.3650	2.4106	1.5273	1.5487	2.9154	2.4700		3.3640	2.6301	3.3891	2.2060	2.1881	3.4248	1.0885	3.9157	1.0884	3.2696	2.2082	2.6455
H8	1.0894	2.1943	2.1943	3.3640	2.6301	2.6301	3.3640		1.7810	2.6415	2.6415	3.8166	2.6389	3.8166	2.6389	4.2306	3.7021	4.2306	3.7021
H9	1.0894	2.1943	2.1943	2.6301	3.3640	3.3640	2.6301	1.7810		2.6415	2.6415	2.6389	3.8166	2.6389	3.8166	3.7021	4.2306	3.7021	4.2306
H10	2.2322	1.0866	3.2833	2.2060	2.2060	3.3891	3.3891	2.6415	2.6415		4.2744	2.4614	4.0003	4.0003	2.4614	4.1717	2.6859	2.6859	4.1717
H11	2.2322	3.2833	1.0866	3.3891	3.3891	2.2060	2.2060	2.6415	2.6415	4.2744		4.0003	2.4614	2.4614	4.0003	2.6859	4.1717	4.1717	2.6859
H12	2.7993	2.1640	3.1476	1.0885	3.4248	3.9157	2.1881	3.8166	2.6389	2.4614	4.0003		4.8617	2.3264	4.2689	2.9405	3.6262	1.7609	4.3237
H13	2.7993	3.1476	2.1640	3.9157	2.1881	1.0885	3.4248	2.6389	3.8166	4.0003	2.4614	4.8617		4.2689	2.3264	3.6262	2.9405	4.3237	1.7609
H14	2.7993	3.1476	2.1640	2.1881	3.9157	3.4248	1.0885	3.8166	2.6389	4.0003	2.4614	2.3264	4.2689		4.8617	1.7609	4.3237	2.9405	3.6262
H15	2.7993	2.1640	3.1476	3.4248	1.0885	2.1881	3.9157	2.6389	3.8166	2.4614	4.0003	4.2689	2.3264	4.8617		4.3237	1.7609	3.6262	2.9405
H16	3.3194	3.1778	2.1783	2.2082	3.2696	2.6455	1.0884	4.2306	3.7021	4.1717	2.6859	2.9405	3.6262	1.7609	4.3237		3.3500	2.3837	2.3538
H17	3.3194	2.1783	3.1778	2.6455	1.0884	2.2082	3.2696	3.7021	4.2306	2.6859	4.1717	3.6262	2.9405	4.3237	1.7609	3.3500		2.3538	2.3837
H18	3.3194	2.1783	3.1778	1.0884	2.6455	3.2696	2.2082	4.2306	3.7021	2.6859	4.1717	1.7609	4.3237	2.9405	3.6262	2.3837	2.3538		3.3500
H19	3.3194	3.1778	2.1783	3.2696	2.2082	1.0884	2.6455	3.7021	4.2306	4.1717	2.6859	4.3237	1.7609	3.6262	2.9405	2.3538	2.3837	3.3500

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.507	C1	C2	C5	101.507
C1	C2	H10	116.328	C1	C3	C6	101.507
C1	C3	C7	101.507	C1	C3	H11	116.328
C2	C1	C3	94.714	C2	C1	H8	112.967
C2	C1	H9	112.967	C2	C4	C7	103.191
C2	C4	H12	110.516	C2	C4	H18	111.669
C2	C5	C6	103.191	C2	C5	H15	110.516
C2	C5	H17	111.669	C3	C1	H8	112.967
C3	C1	H9	112.967	C3	C6	C5	103.191
C3	C6	H13	110.516	C3	C6	H19	111.669
C3	C7	C4	103.191	C3	C7	H14	110.516
C3	C7	H16	111.669	C4	C2	C5	107.923
C4	C2	H10	114.054	C4	C7	H14	110.928
C4	C7	H16	112.555	C5	C2	H10	114.054
C5	C6	H13	110.928	C5	C6	H19	112.555
C6	C3	C7	107.923	C6	C3	H11	114.054
C6	C5	H15	110.928	C6	C5	H17	112.555
C7	C3	H11	114.054	C7	C4	H12	110.928
C7	C4	H18	112.555	H8	C1	H9	109.659
H12	C4	H18	107.978	H13	C6	H19	107.978
H14	C7	H16	107.978	H15	C5	H17	107.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)