CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-272.150171
Energy at 298.15K	-272.165563
HF Energy	-272.150171
Nuclear repulsion energy	329.275302

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	2916	113.25
2	A₁	3220	2913	34.08
3	A₁	3180	2877	19.20
4	A₁	3167	2865	54.86
5	A₁	1653	1496	0.19
6	A₁	1622	1467	4.10
7	A₁	1473	1332	1.16
8	A₁	1409	1274	0.56
9	A₁	1265	1144	0.95
10	A₁	1071	969	0.02
11	A₁	989	895	1.00
12	A₁	939	849	0.77
13	A₁	878	795	0.15
14	A₁	812	735	0.72
15	A₁	428	387	0.00
16	A₂	3189	2884	0.00
17	A₂	3164	2862	0.00
18	A₂	1607	1454	0.00
19	A₂	1455	1316	0.00
20	A₂	1427	1290	0.00
21	A₂	1346	1218	0.00
22	A₂	1233	1116	0.00
23	A₂	1040	941	0.00
24	A₂	1027	929	0.00
25	A₂	586	530	0.00
26	A₂	169	153	0.00
27	B₁	3215	2908	89.06
28	B₁	3204	2899	12.84
29	B₁	3180	2876	114.86
30	B₁	1630	1474	3.94
31	B₁	1471	1331	0.14
32	B₁	1365	1235	1.73
33	B₁	1212	1097	0.12
34	B₁	1118	1012	0.24
35	B₁	1038	939	0.36
36	B₁	952	861	0.62
37	B₁	861	779	0.23
38	B₁	481	435	0.00
39	B₂	3212	2906	141.50
40	B₂	3195	2890	18.20
41	B₂	3165	2863	54.02
42	B₂	1621	1466	1.30
43	B₂	1472	1332	1.17
44	B₂	1408	1273	0.29
45	B₂	1388	1256	0.59
46	B₂	1307	1182	0.20
47	B₂	1191	1078	0.12
48	B₂	1030	932	0.32
49	B₂	873	789	1.39
50	B₂	823	744	0.07
51	B₂	359	325	0.04

Unscaled Zero Point Vibrational Energy (zpe) 41171.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 37243.4 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 HF/daug-cc-pVTZ

A	B	C
0.12485	0.10803	0.09327

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.379
C2	0.000	1.125	0.336
C3	0.000	-1.125	0.336
C4	1.249	0.778	-0.490
C5	-1.249	0.778	-0.490
C6	-1.249	-0.778	-0.490
C7	1.249	-0.778	-0.490
H8	-0.881	0.000	2.011
H9	0.881	0.000	2.011
H10	0.000	2.136	0.721
H11	0.000	-2.136	0.721
H12	2.143	1.165	-0.016
H13	-2.143	-1.165	-0.016
H14	2.143	-1.165	-0.016
H15	-2.143	1.165	-0.016
H16	1.208	-1.196	-1.488
H17	-1.208	1.196	-1.488
H18	1.208	1.196	-1.488
H19	-1.208	-1.196	-1.488

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5346	1.5346	2.3788	2.3788	2.3788	2.3788	1.0842	1.0842	2.2353	2.2353	2.8099	2.8099	2.8099	2.8099	3.3333	3.3333	3.3333	3.3333
C2	1.5346		2.2506	1.5373	1.5373	2.4215	2.4215	2.2020	2.2020	1.0816	3.2841	2.1720	3.1563	3.1563	2.1720	3.1898	2.1888	2.1888	3.1898
C3	1.5346	2.2506		2.4215	2.4215	1.5373	1.5373	2.2020	2.2020	3.2841	1.0816	3.1563	2.1720	2.1720	3.1563	2.1888	3.1898	3.1898	2.1888
C4	2.3788	1.5373	2.4215		2.4986	2.9430	1.5552	3.3760	2.6446	2.2073	3.3935	1.0834	3.9378	2.1904	3.4471	2.2121	2.6853	1.0830	3.3062
C5	2.3788	1.5373	2.4215	2.4986		1.5552	2.9430	2.6446	3.3760	2.2073	3.3935	3.4471	2.1904	3.9378	1.0834	3.3062	1.0830	2.6853	2.2121
C6	2.3788	2.4215	1.5373	2.9430	1.5552		2.4986	2.6446	3.3760	3.3935	2.2073	3.9378	1.0834	3.4471	2.1904	2.6853	2.2121	3.3062	1.0830
C7	2.3788	2.4215	1.5373	1.5552	2.9430	2.4986		3.3760	2.6446	3.3935	2.2073	2.1904	3.4471	1.0834	3.9378	1.0830	3.3062	2.2121	2.6853
H8	1.0842	2.2020	2.2020	3.3760	2.6446	2.6446	3.3760		1.7622	2.6465	2.6465	3.8223	2.6565	3.8223	2.6565	4.2471	3.7121	4.2471	3.7121
H9	1.0842	2.2020	2.2020	2.6446	3.3760	3.3760	2.6446	1.7622		2.6465	2.6465	2.6565	3.8223	2.6565	3.8223	3.7121	4.2471	3.7121	4.2471
H10	2.2353	1.0816	3.2841	2.2073	2.2073	3.3935	3.3935	2.6465	2.6465		4.2723	2.4653	4.0041	4.0041	2.4653	4.1764	2.6873	2.6873	4.1764
H11	2.2353	3.2841	1.0816	3.3935	3.3935	2.2073	2.2073	2.6465	2.6465	4.2723		4.0041	2.4653	2.4653	4.0041	2.6873	4.1764	4.1764	2.6873
H12	2.8099	2.1720	3.1563	1.0834	3.4471	3.9378	2.1904	3.8223	2.6565	2.4653	4.0041		4.8785	2.3303	4.2860	2.9354	3.6605	1.7442	4.3559
H13	2.8099	3.1563	2.1720	3.9378	2.1904	1.0834	3.4471	2.6565	3.8223	4.0041	2.4653	4.8785		4.2860	2.3303	3.6605	2.9354	4.3559	1.7442
H14	2.8099	3.1563	2.1720	2.1904	3.9378	3.4471	1.0834	3.8223	2.6565	4.0041	2.4653	2.3303	4.2860		4.8785	1.7442	4.3559	2.9354	3.6605
H15	2.8099	2.1720	3.1563	3.4471	1.0834	2.1904	3.9378	2.6565	3.8223	2.4653	4.0041	4.2860	2.3303	4.8785		4.3559	1.7442	3.6605	2.9354
H16	3.3333	3.1898	2.1888	2.2121	3.3062	2.6853	1.0830	4.2471	3.7121	4.1764	2.6873	2.9354	3.6605	1.7442	4.3559		3.4003	2.3922	2.4165
H17	3.3333	2.1888	3.1898	2.6853	1.0830	2.2121	3.3062	3.7121	4.2471	2.6873	4.1764	3.6605	2.9354	4.3559	1.7442	3.4003		2.4165	2.3922
H18	3.3333	2.1888	3.1898	1.0830	2.6853	3.3062	2.2121	4.2471	3.7121	2.6873	4.1764	1.7442	4.3559	2.9354	3.6605	2.3922	2.4165		3.4003
H19	3.3333	3.1898	2.1888	3.3062	2.2121	1.0830	2.6853	3.7121	4.2471	4.1764	2.6873	4.3559	1.7442	3.6605	2.9354	2.4165	2.3922	3.4003

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.496	C1	C2	C5	101.496
C1	C2	H10	116.317	C1	C3	C6	101.496
C1	C3	C7	101.496	C1	C3	H11	116.317
C2	C1	C3	94.329	C2	C1	H8	113.339
C2	C1	H9	113.339	C2	C4	C7	103.073
C2	C4	H12	110.755	C2	C4	H18	112.132
C2	C5	C6	103.073	C2	C5	H15	110.755
C2	C5	H17	112.132	C3	C1	H8	113.339
C3	C1	H9	113.339	C3	C6	C5	103.073
C3	C6	H13	110.755	C3	C6	H19	112.132
C3	C7	C4	103.073	C3	C7	H14	110.755
C3	C7	H16	112.132	C4	C2	C5	108.708
C4	C2	H10	113.736	C4	C7	H14	110.960
C4	C7	H16	112.733	C5	C2	H10	113.736
C5	C6	H13	110.960	C5	C6	H19	112.733
C6	C3	C7	108.708	C6	C3	H11	113.736
C6	C5	H15	110.960	C6	C5	H17	112.733
C7	C3	H11	113.736	C7	C4	H12	110.960
C7	C4	H18	112.733	H8	C1	H9	108.720
H12	C4	H18	107.238	H13	C6	H19	107.238
H14	C7	H16	107.238	H15	C5	H17	107.238

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.585
2	C	-0.240
3	C	-0.240
4	C	-0.806
5	C	-0.806
6	C	-0.806
7	C	-0.806
8	H	0.642
9	H	0.642
10	H	0.558
11	H	0.558
12	H	0.389
13	H	0.389
14	H	0.389
15	H	0.389
16	H	0.333
17	H	0.333
18	H	0.333
19	H	0.333

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.077	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.462	0.000	0.000
y	0.000	-45.702	0.000
z	0.000	0.000	-45.187

Traceless
	x	y	z
x	-0.017	0.000	0.000
y	0.000	-0.378	0.000
z	0.000	0.000	0.395

Polar
3z²-r²	0.790
x²-y²	0.240
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.074	0.000	0.000
y	0.000	10.828	0.000
z	0.000	0.000	10.397

<r²> (average value of r²) Å²

<r²>	178.101
(<r²>)^1/2	13.345

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)