CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-273.582411
Energy at 298.15K	-273.597151
Nuclear repulsion energy	326.106850

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	2997	87.93
2	A₁	3040	2990	0.33
3	A₁	2996	2947	8.91
4	A₁	2990	2940	47.28
5	A₁	1503	1478	0.13
6	A₁	1468	1444	5.18
7	A₁	1316	1294	0.58
8	A₁	1258	1237	0.88
9	A₁	1138	1119	1.23
10	A₁	994	978	0.08
11	A₁	919	904	0.86
12	A₁	872	858	1.13
13	A₁	806	793	0.01
14	A₁	744	732	0.76
15	A₁	391	384	0.00
16	A₂	3023	2973	0.00
17	A₂	2986	2937	0.00
18	A₂	1461	1436	0.00
19	A₂	1299	1277	0.00
20	A₂	1269	1248	0.00
21	A₂	1210	1190	0.00
22	A₂	1113	1095	0.00
23	A₂	953	937	0.00
24	A₂	935	919	0.00
25	A₂	528	519	0.00
26	A₂	152	150	0.00
27	B₁	3044	2994	61.78
28	B₁	3039	2989	0.24
29	B₁	2996	2947	81.60
30	B₁	1479	1454	4.10
31	B₁	1319	1297	0.50
32	B₁	1210	1190	2.19
33	B₁	1107	1088	0.14
34	B₁	1019	1003	0.09
35	B₁	947	932	0.66
36	B₁	892	877	0.72
37	B₁	786	773	0.34
38	B₁	436	428	0.02
39	B₂	3035	2985	83.44
40	B₂	3025	2975	12.62
41	B₂	2985	2936	51.49
42	B₂	1474	1450	0.99
43	B₂	1314	1292	0.36
44	B₂	1258	1237	0.03
45	B₂	1241	1221	0.56
46	B₂	1155	1135	0.27
47	B₂	1063	1045	0.06
48	B₂	947	931	0.33
49	B₂	816	802	1.39
50	B₂	748	736	0.01
51	B₂	323	318	0.16

Unscaled Zero Point Vibrational Energy (zpe) 38032.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 37405.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.12245	0.10628	0.09182

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.391
C2	0.000	1.135	0.340
C3	0.000	-1.135	0.340
C4	1.257	0.783	-0.494
C5	-1.257	0.783	-0.494
C6	-1.257	-0.783	-0.494
C7	1.257	-0.783	-0.494
H8	-0.899	0.000	2.033
H9	0.899	0.000	2.033
H10	0.000	2.165	0.734
H11	0.000	-2.165	0.734
H12	2.169	1.181	-0.015
H13	-2.169	-1.181	-0.015
H14	2.169	-1.181	-0.015
H15	-2.169	1.181	-0.015
H16	1.209	-1.211	-1.511
H17	-1.209	1.211	-1.511
H18	1.209	1.211	-1.511
H19	-1.209	-1.211	-1.511

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5468	1.5468	2.3972	2.3972	2.3972	2.3972	1.1048	1.1048	2.2622	2.2622	2.8416	2.8416	2.8416	2.8416	3.3690	3.3690	3.3690	3.3690
C2	1.5468		2.2699	1.5489	1.5489	2.4401	2.4401	2.2279	2.2279	1.1025	3.3231	2.1979	3.1926	3.1926	2.1979	3.2239	2.2122	2.2122	3.2239
C3	1.5468	2.2699		2.4401	2.4401	1.5489	1.5489	2.2279	2.2279	3.3231	1.1025	3.1926	2.1979	2.1979	3.1926	2.2122	3.2239	3.2239	2.2122
C4	2.3972	1.5489	2.4401		2.5131	2.9611	1.5661	3.4130	2.6703	2.2353	3.4317	1.1044	3.9772	2.2179	3.4812	2.2391	2.7013	1.1041	3.3304
C5	2.3972	1.5489	2.4401	2.5131		1.5661	2.9611	2.6703	3.4130	2.2353	3.4317	3.4812	2.2179	3.9772	1.1044	3.3304	1.1041	2.7013	2.2391
C6	2.3972	2.4401	1.5489	2.9611	1.5661		2.5131	2.6703	3.4130	3.4317	2.2353	3.9772	1.1044	3.4812	2.2179	2.7013	2.2391	3.3304	1.1041
C7	2.3972	2.4401	1.5489	1.5661	2.9611	2.5131		3.4130	2.6703	3.4317	2.2353	2.2179	3.4812	1.1044	3.9772	1.1041	3.3304	2.2391	2.7013
H8	1.1048	2.2279	2.2279	3.4130	2.6703	2.6703	3.4130		1.7978	2.6800	2.6800	3.8731	2.6840	3.8731	2.6840	4.2980	3.7583	4.2980	3.7583
H9	1.1048	2.2279	2.2279	2.6703	3.4130	3.4130	2.6703	1.7978		2.6800	2.6800	2.6840	3.8731	2.6840	3.8731	3.7583	4.2980	3.7583	4.2980
H10	2.2622	1.1025	3.3231	2.2353	2.2353	3.4317	3.4317	2.6800	2.6800		4.3294	2.4963	4.0568	4.0568	2.4963	4.2308	2.7221	2.7221	4.2308
H11	2.2622	3.3231	1.1025	3.4317	3.4317	2.2353	2.2353	2.6800	2.6800	4.3294		4.0568	2.4963	2.4963	4.0568	2.7221	4.2308	4.2308	2.7221
H12	2.8416	2.1979	3.1926	1.1044	3.4812	3.9772	2.2179	3.8731	2.6840	2.4963	4.0568		4.9386	2.3621	4.3371	2.9801	3.6942	1.7770	4.4011
H13	2.8416	3.1926	2.1979	3.9772	2.2179	1.1044	3.4812	2.6840	3.8731	4.0568	2.4963	4.9386		4.3371	2.3621	3.6942	2.9801	4.4011	1.7770
H14	2.8416	3.1926	2.1979	2.2179	3.9772	3.4812	1.1044	3.8731	2.6840	4.0568	2.4963	2.3621	4.3371		4.9386	1.7770	4.4011	2.9801	3.6942
H15	2.8416	2.1979	3.1926	3.4812	1.1044	2.2179	3.9772	2.6840	3.8731	2.4963	4.0568	4.3371	2.3621	4.9386		4.4011	1.7770	3.6942	2.9801
H16	3.3690	3.2239	2.2122	2.2391	3.3304	2.7013	1.1041	4.2980	3.7583	4.2308	2.7221	2.9801	3.6942	1.7770	4.4011		3.4234	2.4228	2.4185
H17	3.3690	2.2122	3.2239	2.7013	1.1041	2.2391	3.3304	3.7583	4.2980	2.7221	4.2308	3.6942	2.9801	4.4011	1.7770	3.4234		2.4185	2.4228
H18	3.3690	2.2122	3.2239	1.1041	2.7013	3.3304	2.2391	4.2980	3.7583	2.7221	4.2308	1.7770	4.4011	2.9801	3.6942	2.4228	2.4185		3.4234
H19	3.3690	3.2239	2.2122	3.3304	2.2391	1.1041	2.7013	3.7583	4.2980	4.2308	2.7221	4.4011	1.7770	3.6942	2.9801	2.4185	2.4228	3.4234

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.497	C1	C2	C5	101.497
C1	C2	H10	116.271	C1	C3	C6	101.497
C1	C3	C7	101.497	C1	C3	H11	116.271
C2	C1	C3	94.403	C2	C1	H8	113.268
C2	C1	H9	113.268	C2	C4	C7	103.132
C2	C4	H12	110.756	C2	C4	H18	111.907
C2	C5	C6	103.132	C2	C5	H15	110.756
C2	C5	H17	111.907	C3	C1	H8	113.268
C3	C1	H9	113.268	C3	C6	C5	103.132
C3	C6	H13	110.756	C3	C6	H19	111.907
C3	C7	C4	103.132	C3	C7	H14	110.756
C3	C7	H16	111.907	C4	C2	C5	108.440
C4	C2	H10	113.869	C4	C7	H14	111.123
C4	C7	H16	112.829	C5	C2	H10	113.869
C5	C6	H13	111.123	C5	C6	H19	112.829
C6	C3	C7	108.440	C6	C3	H11	113.869
C6	C5	H15	111.123	C6	C5	H17	112.829
C7	C3	H11	113.869	C7	C4	H12	111.123
C7	C4	H18	112.829	H8	C1	H9	108.898
H12	C4	H18	107.153	H13	C6	H19	107.153
H14	C7	H16	107.153	H15	C5	H17	107.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.290
2	C	-0.124
3	C	-0.124
4	C	-0.292
5	C	-0.292
6	C	-0.292
7	C	-0.292
8	H	0.144
9	H	0.144
10	H	0.127
11	H	0.127
12	H	0.147
13	H	0.147
14	H	0.147
15	H	0.147
16	H	0.145
17	H	0.145
18	H	0.145
19	H	0.145

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	0.061	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.513	0.000	0.000
y	0.000	-44.888	0.000
z	0.000	0.000	-44.426

Traceless
	x	y	z
x	0.144	0.000	0.000
y	0.000	-0.418	0.000
z	0.000	0.000	0.275

Polar
3z²-r²	0.549
x²-y²	0.375
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	10.643	0.000	0.000
y	0.000	10.116	0.000
z	0.000	0.000	9.957

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)