CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-273.460071
Energy at 298.15K	-273.475071
HF Energy	-272.148354
Nuclear repulsion energy	330.522700

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	2991	65.46
2	A₁	3143	2984	0.48
3	A₁	3101	2944	19.94
4	A₁	3086	2930	31.03
5	A₁	1541	1463	0.75
6	A₁	1505	1429	7.07
7	A₁	1356	1287	2.17
8	A₁	1295	1229	0.95
9	A₁	1177	1117	0.80
10	A₁	1033	981	0.10
11	A₁	959	910	1.40
12	A₁	905	859	0.96
13	A₁	832	790	0.01
14	A₁	774	735	0.79
15	A₁	404	383	0.00
16	A₂	3127	2969	0.00
17	A₂	3091	2934	0.00
18	A₂	1498	1422	0.00
19	A₂	1346	1278	0.00
20	A₂	1306	1240	0.00
21	A₂	1252	1189	0.00
22	A₂	1152	1094	0.00
23	A₂	997	946	0.00
24	A₂	959	910	0.00
25	A₂	541	513	0.00
26	A₂	131	124	0.00
27	B₁	3146	2987	35.58
28	B₁	3140	2981	12.51
29	B₁	3101	2945	69.40
30	B₁	1518	1441	6.27
31	B₁	1361	1292	0.06
32	B₁	1245	1182	2.20
33	B₁	1139	1081	0.02
34	B₁	1060	1006	0.04
35	B₁	981	931	0.64
36	B₁	929	882	0.93
37	B₁	803	763	0.27
38	B₁	447	425	0.01
39	B₂	3137	2979	55.85
40	B₂	3128	2970	16.57
41	B₂	3089	2933	44.82
42	B₂	1511	1434	2.96
43	B₂	1349	1280	2.47
44	B₂	1301	1235	0.05
45	B₂	1283	1218	1.22
46	B₂	1193	1132	0.25
47	B₂	1093	1038	0.19
48	B₂	986	936	0.50
49	B₂	848	805	2.36
50	B₂	777	737	0.13
51	B₂	329	313	0.16

Unscaled Zero Point Vibrational Energy (zpe) 39275.3 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 37287.9 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/cc-pVTZ

A	B	C
0.12543	0.10928	0.09439

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.375
C2	0.000	1.122	0.339
C3	0.000	-1.122	0.339
C4	1.236	0.774	-0.489
C5	-1.236	0.774	-0.489
C6	-1.236	-0.774	-0.489
C7	1.236	-0.774	-0.489
H8	-0.888	0.000	2.002
H9	0.888	0.000	2.002
H10	0.000	2.135	0.727
H11	0.000	-2.135	0.727
H12	2.134	1.162	-0.018
H13	-2.134	-1.162	-0.018
H14	2.134	-1.162	-0.018
H15	-2.134	1.162	-0.018
H16	1.179	-1.192	-1.490
H17	-1.179	1.192	-1.490
H18	1.179	1.192	-1.490
H19	-1.179	-1.192	-1.490

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5271	1.5271	2.3668	2.3668	2.3668	2.3668	1.0872	1.0872	2.2309	2.2309	2.8010	2.8010	2.8010	2.8010	3.3191	3.3191	3.3191	3.3191
C2	1.5271		2.2435	1.5276	1.5276	2.4100	2.4100	2.1941	2.1941	1.0847	3.2794	2.1643	3.1463	3.1463	2.1643	3.1758	2.1767	2.1767	3.1758
C3	1.5271	2.2435		2.4100	2.4100	1.5276	1.5276	2.1941	2.1941	3.2794	1.0847	3.1463	2.1643	2.1643	3.1463	2.1767	3.1758	3.1758	2.1767
C4	2.3668	1.5276	2.4100		2.4723	2.9174	1.5487	3.3641	2.6319	2.2037	3.3865	1.0860	3.9158	2.1863	3.4254	2.2070	2.6474	1.0858	3.2712
C5	2.3668	1.5276	2.4100	2.4723		1.5487	2.9174	2.6319	3.3641	2.2037	3.3865	3.4254	2.1863	3.9158	1.0860	3.2712	1.0858	2.6474	2.2070
C6	2.3668	2.4100	1.5276	2.9174	1.5487		2.4723	2.6319	3.3641	3.3865	2.2037	3.9158	1.0860	3.4254	2.1863	2.6474	2.2070	3.2712	1.0858
C7	2.3668	2.4100	1.5276	1.5487	2.9174	2.4723		3.3641	2.6319	3.3865	2.2037	2.1863	3.4254	1.0860	3.9158	1.0858	3.2712	2.2070	2.6474
H8	1.0872	2.1941	2.1941	3.3641	2.6319	2.6319	3.3641		1.7758	2.6405	2.6405	3.8164	2.6428	3.8164	2.6428	4.2292	3.7012	4.2292	3.7012
H9	1.0872	2.1941	2.1941	2.6319	3.3641	3.3641	2.6319	1.7758		2.6405	2.6405	2.6428	3.8164	2.6428	3.8164	3.7012	4.2292	3.7012	4.2292
H10	2.2309	1.0847	3.2794	2.2037	2.2037	3.3865	3.3865	2.6405	2.6405		4.2693	2.4607	3.9974	3.9974	2.4607	4.1675	2.6816	2.6816	4.1675
H11	2.2309	3.2794	1.0847	3.3865	3.3865	2.2037	2.2037	2.6405	2.6405	4.2693		3.9974	2.4607	2.4607	3.9974	2.6816	4.1675	4.1675	2.6816
H12	2.8010	2.1643	3.1463	1.0860	3.4254	3.9158	2.1863	3.8164	2.6428	2.4607	3.9974		4.8607	2.3246	4.2687	2.9364	3.6258	1.7552	4.3230
H13	2.8010	3.1463	2.1643	3.9158	2.1863	1.0860	3.4254	2.6428	3.8164	3.9974	2.4607	4.8607		4.2687	2.3246	3.6258	2.9364	4.3230	1.7552
H14	2.8010	3.1463	2.1643	2.1863	3.9158	3.4254	1.0860	3.8164	2.6428	3.9974	2.4607	2.3246	4.2687		4.8607	1.7552	4.3230	2.9364	3.6258
H15	2.8010	2.1643	3.1463	3.4254	1.0860	2.1863	3.9158	2.6428	3.8164	2.4607	3.9974	4.2687	2.3246	4.8607		4.3230	1.7552	3.6258	2.9364
H16	3.3191	3.1758	2.1767	2.2070	3.2712	2.6474	1.0858	4.2292	3.7012	4.1675	2.6816	2.9364	3.6258	1.7552	4.3230		3.3530	2.3838	2.3580
H17	3.3191	2.1767	3.1758	2.6474	1.0858	2.2070	3.2712	3.7012	4.2292	2.6816	4.1675	3.6258	2.9364	4.3230	1.7552	3.3530		2.3580	2.3838
H18	3.3191	2.1767	3.1758	1.0858	2.6474	3.2712	2.2070	4.2292	3.7012	2.6816	4.1675	1.7552	4.3230	2.9364	3.6258	2.3838	2.3580		3.3530
H19	3.3191	3.1758	2.1767	3.2712	2.2070	1.0858	2.6474	3.7012	4.2292	4.1675	2.6816	4.3230	1.7552	3.6258	2.9364	2.3580	2.3838	3.3530

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.571	C1	C2	C5	101.571
C1	C2	H10	116.309	C1	C3	C6	101.571
C1	C3	C7	101.571	C1	C3	H11	116.309
C2	C1	C3	94.539	C2	C1	H8	113.052
C2	C1	H9	113.052	C2	C4	C7	103.143
C2	C4	H12	110.663	C2	C4	H18	111.670
C2	C5	C6	103.143	C2	C5	H15	110.663
C2	C5	H17	111.670	C3	C1	H8	113.052
C3	C1	H9	113.052	C3	C6	C5	103.143
C3	C6	H13	110.663	C3	C6	H19	111.670
C3	C7	C4	103.143	C3	C7	H14	110.663
C3	C7	H16	111.670	C4	C2	C5	108.035
C4	C2	H10	113.962	C4	C7	H14	110.929
C4	C7	H16	112.614	C5	C2	H10	113.962
C5	C6	H13	110.929	C5	C6	H19	112.614
C6	C3	C7	108.035	C6	C3	H11	113.962
C6	C5	H15	110.929	C6	C5	H17	112.614
C7	C3	H11	113.962	C7	C4	H12	110.929
C7	C4	H18	112.614	H8	C1	H9	109.512
H12	C4	H18	107.831	H13	C6	H19	107.831
H14	C7	H16	107.831	H15	C5	H17	107.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

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

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)