CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-273.748434
Energy at 298.15K	-273.763475
HF Energy	-273.748434
Nuclear repulsion energy	329.347833

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2995	86.04
2	A₁	3110	2989	0.44
3	A₁	3066	2947	16.89
4	A₁	3055	2936	43.40
5	A₁	1521	1462	0.61
6	A₁	1484	1427	7.55
7	A₁	1350	1298	2.09
8	A₁	1291	1241	0.90
9	A₁	1167	1122	1.13
10	A₁	1020	980	0.07
11	A₁	950	913	1.38
12	A₁	896	861	1.27
13	A₁	828	796	0.00
14	A₁	769	739	0.93
15	A₁	404	388	0.00
16	A₂	3090	2970	0.00
17	A₂	3055	2937	0.00
18	A₂	1478	1421	0.00
19	A₂	1336	1284	0.00
20	A₂	1306	1255	0.00
21	A₂	1240	1191	0.00
22	A₂	1142	1097	0.00
23	A₂	980	942	0.00
24	A₂	960	923	0.00
25	A₂	550	528	0.00
26	A₂	164	158	0.00
27	B₁	3111	2990	52.31
28	B₁	3105	2985	9.42
29	B₁	3066	2947	84.97
30	B₁	1498	1440	6.91
31	B₁	1351	1298	0.05
32	B₁	1244	1196	2.53
33	B₁	1128	1084	0.09
34	B₁	1047	1006	0.11
35	B₁	971	933	0.75
36	B₁	918	882	1.07
37	B₁	802	771	0.39
38	B₁	447	430	0.00
39	B₂	3105	2984	83.34
40	B₂	3092	2972	10.68
41	B₂	3055	2936	52.58
42	B₂	1491	1433	2.83
43	B₂	1347	1295	2.68
44	B₂	1293	1242	0.00
45	B₂	1277	1227	1.24
46	B₂	1193	1146	0.17
47	B₂	1094	1051	0.19
48	B₂	975	937	0.46
49	B₂	841	808	2.28
50	B₂	777	747	0.08
51	B₂	341	328	0.16

Unscaled Zero Point Vibrational Energy (zpe) 38948.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 37433.5 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 HSEh1PBE/cc-pVTZ

A	B	C
0.12478	0.10843	0.09364

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

Geometric Data calculated at HSEh1PBE/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	1.126	0.338
C3	0.000	-1.126	0.338
C4	1.244	0.774	-0.489
C5	-1.244	0.774	-0.489
C6	-1.244	-0.774	-0.489
C7	1.244	-0.774	-0.489
H8	-0.891	0.000	2.011
H9	0.891	0.000	2.011
H10	0.000	2.142	0.732
H11	0.000	-2.142	0.732
H12	2.147	1.173	-0.022
H13	-2.147	-1.173	-0.022
H14	2.147	-1.173	-0.022
H15	-2.147	1.173	-0.022
H16	1.188	-1.194	-1.496
H17	-1.188	1.194	-1.496
H18	1.188	1.194	-1.496
H19	-1.188	-1.194	-1.496

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5337	1.5337	2.3741	2.3741	2.3741	2.3741	1.0923	1.0923	2.2377	2.2377	2.8195	2.8195	2.8195	2.8195	3.3316	3.3316	3.3316	3.3316
C2	1.5337		2.2530	1.5348	1.5348	2.4178	2.4178	2.2048	2.2048	1.0893	3.2922	2.1779	3.1669	3.1669	2.1779	3.1873	2.1858	2.1858	3.1873
C3	1.5337	2.2530		2.4178	2.4178	1.5348	1.5348	2.2048	2.2048	3.2922	1.0893	3.1669	2.1779	2.1779	3.1669	2.1858	3.1873	3.1873	2.1858
C4	2.3741	1.5348	2.4178		2.4885	2.9312	1.5490	3.3774	2.6407	2.2155	3.3978	1.0921	3.9388	2.1970	3.4468	2.2119	2.6654	1.0922	3.2869
C5	2.3741	1.5348	2.4178	2.4885		1.5490	2.9312	2.6407	3.3774	2.2155	3.3978	3.4468	2.1970	3.9388	1.0921	3.2869	1.0922	2.6654	2.2119
C6	2.3741	2.4178	1.5348	2.9312	1.5490		2.4885	2.6407	3.3774	3.3978	2.2155	3.9388	1.0921	3.4468	2.1970	2.6654	2.2119	3.2869	1.0922
C7	2.3741	2.4178	1.5348	1.5490	2.9312	2.4885		3.3774	2.6407	3.3978	2.2155	2.1970	3.4468	1.0921	3.9388	1.0922	3.2869	2.2119	2.6654
H8	1.0923	2.2048	2.2048	3.3774	2.6407	2.6407	3.3774		1.7818	2.6492	2.6492	3.8393	2.6622	3.8393	2.6622	4.2476	3.7161	4.2476	3.7161
H9	1.0923	2.2048	2.2048	2.6407	3.3774	3.3774	2.6407	1.7818		2.6492	2.6492	2.6622	3.8393	2.6622	3.8393	3.7161	4.2476	3.7161	4.2476
H10	2.2377	1.0893	3.2922	2.2155	2.2155	3.3978	3.3978	2.6492	2.6492		4.2842	2.4736	4.0212	4.0212	2.4736	4.1837	2.6965	2.6965	4.1837
H11	2.2377	3.2922	1.0893	3.3978	3.3978	2.2155	2.2155	2.6492	2.6492	4.2842		4.0212	2.4736	2.4736	4.0212	2.6965	4.1837	4.1837	2.6965
H12	2.8195	2.1779	3.1669	1.0921	3.4468	3.9388	2.1970	3.8393	2.6622	2.4736	4.0212		4.8939	2.3462	4.2949	2.9490	3.6463	1.7587	4.3473
H13	2.8195	3.1669	2.1779	3.9388	2.1970	1.0921	3.4468	2.6622	3.8393	4.0212	2.4736	4.8939		4.2949	2.3462	3.6463	2.9490	4.3473	1.7587
H14	2.8195	3.1669	2.1779	2.1970	3.9388	3.4468	1.0921	3.8393	2.6622	4.0212	2.4736	2.3462	4.2949		4.8939	1.7587	4.3473	2.9490	3.6463
H15	2.8195	2.1779	3.1669	3.4468	1.0921	2.1970	3.9388	2.6622	3.8393	2.4736	4.0212	4.2949	2.3462	4.8939		4.3473	1.7587	3.6463	2.9490
H16	3.3316	3.1873	2.1858	2.2119	3.2869	2.6654	1.0922	4.2476	3.7161	4.1837	2.6965	2.9490	3.6463	1.7587	4.3473		3.3686	2.3884	2.3755
H17	3.3316	2.1858	3.1873	2.6654	1.0922	2.2119	3.2869	3.7161	4.2476	2.6965	4.1837	3.6463	2.9490	4.3473	1.7587	3.3686		2.3755	2.3884
H18	3.3316	2.1858	3.1873	1.0922	2.6654	3.2869	2.2119	4.2476	3.7161	2.6965	4.1837	1.7587	4.3473	2.9490	3.6463	2.3884	2.3755		3.3686
H19	3.3316	3.1873	2.1858	3.2869	2.2119	1.0922	2.6654	3.7161	4.2476	4.1837	2.6965	4.3473	1.7587	3.6463	2.9490	2.3755	2.3884	3.3686

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.371	C1	C2	C5	101.371
C1	C2	H10	116.069	C1	C3	C6	101.371
C1	C3	C7	101.371	C1	C3	H11	116.069
C2	C1	C3	94.527	C2	C1	H8	113.119
C2	C1	H9	113.119	C2	C4	C7	103.259
C2	C4	H12	110.878	C2	C4	H18	111.503
C2	C5	C6	103.259	C2	C5	H15	110.878
C2	C5	H17	111.503	C3	C1	H8	113.119
C3	C1	H9	113.119	C3	C6	C5	103.259
C3	C6	H13	110.878	C3	C6	H19	111.503
C3	C7	C4	103.259	C3	C7	H14	110.878
C3	C7	H16	111.503	C4	C2	C5	108.319
C4	C2	H10	114.118	C4	C7	H14	111.408
C4	C7	H16	112.599	C5	C2	H10	114.118
C5	C6	H13	111.408	C5	C6	H19	112.599
C6	C3	C7	108.319	C6	C3	H11	114.118
C6	C5	H15	111.408	C6	C5	H17	112.599
C7	C3	H11	114.118	C7	C4	H12	111.408
C7	C4	H18	112.599	H8	C1	H9	109.299
H12	C4	H18	107.253	H13	C6	H19	107.253
H14	C7	H16	107.253	H15	C5	H17	107.253

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.165
2	C	-0.036
3	C	-0.036
4	C	-0.182
5	C	-0.182
6	C	-0.182
7	C	-0.182
8	H	0.078
9	H	0.078
10	H	0.073
11	H	0.073
12	H	0.089
13	H	0.089
14	H	0.089
15	H	0.089
16	H	0.077
17	H	0.077
18	H	0.077
19	H	0.077

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	0.088	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.080	0.000	0.000
y	0.000	-45.359	0.000
z	0.000	0.000	-44.875

Traceless
	x	y	z
x	0.037	0.000	0.000
y	0.000	-0.382	0.000
z	0.000	0.000	0.345

Polar
3z²-r²	0.690
x²-y²	0.279
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	11.519	0.000	0.000
y	0.000	11.113	0.000
z	0.000	0.000	10.775

<r²> (average value of r²) Å²

<r²>	177.679
(<r²>)^1/2	13.330

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)