CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-273.617932
Energy at 298.15K	-273.632962
HF Energy	-273.316274
Nuclear repulsion energy	327.631373

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	2984	92.30
2	A₁	3134	2975	0.85
3	A₁	3093	2936	12.77
4	A₁	3084	2927	42.16
5	A₁	1574	1494	0.13
6	A₁	1540	1462	4.22
7	A₁	1380	1310	0.59
8	A₁	1318	1251	0.76
9	A₁	1190	1129	1.15
10	A₁	1027	975	0.05
11	A₁	949	901	0.82
12	A₁	901	855	0.79
13	A₁	839	796	0.01
14	A₁	773	734	0.67
15	A₁	409	388	0.00
16	A₂	3118	2960	0.00
17	A₂	3082	2925	0.00
18	A₂	1532	1455	0.00
19	A₂	1362	1292	0.00
20	A₂	1333	1265	0.00
21	A₂	1266	1202	0.00
22	A₂	1164	1105	0.00
23	A₂	988	938	0.00
24	A₂	978	928	0.00
25	A₂	551	523	0.00
26	A₂	162	154	0.00
27	B₁	3139	2979	60.66
28	B₁	3132	2973	6.57
29	B₁	3092	2935	78.60
30	B₁	1552	1473	3.35
31	B₁	1383	1312	0.52
32	B₁	1271	1207	1.85
33	B₁	1152	1094	0.16
34	B₁	1062	1008	0.10
35	B₁	985	935	0.48
36	B₁	918	871	0.53
37	B₁	821	779	0.22
38	B₁	456	433	0.03
39	B₂	3129	2970	77.79
40	B₂	3121	2963	19.57
41	B₂	3082	2925	50.04
42	B₂	1545	1467	0.69
43	B₂	1378	1308	0.31
44	B₂	1318	1251	0.02
45	B₂	1303	1237	0.53
46	B₂	1215	1153	0.29
47	B₂	1114	1057	0.07
48	B₂	984	934	0.31
49	B₂	839	797	1.24
50	B₂	779	739	0.02
51	B₂	341	324	0.11

Unscaled Zero Point Vibrational Energy (zpe) 39500.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 37493.6 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 B2PLYP/6-31G*

A	B	C
0.12349	0.10720	0.09258

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.385
C2	0.000	1.131	0.340
C3	0.000	-1.131	0.340
C4	1.251	0.781	-0.492
C5	-1.251	0.781	-0.492
C6	-1.251	-0.781	-0.492
C7	1.251	-0.781	-0.492
H8	-0.891	0.000	2.022
H9	0.891	0.000	2.022
H10	0.000	2.152	0.730
H11	0.000	-2.152	0.730
H12	2.155	1.174	-0.017
H13	-2.155	-1.174	-0.017
H14	2.155	-1.174	-0.017
H15	-2.155	1.174	-0.017
H16	1.203	-1.203	-1.501
H17	-1.203	1.203	-1.501
H18	1.203	1.203	-1.501
H19	-1.203	-1.203	-1.501

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5401	1.5401	2.3875	2.3875	2.3875	2.3875	1.0952	1.0952	2.2492	2.2492	2.8267	2.8267	2.8267	2.8267	3.3500	3.3500	3.3500	3.3500
C2	1.5401		2.2614	1.5428	1.5428	2.4311	2.4311	2.2144	2.2144	1.0929	3.3054	2.1850	3.1754	3.1754	2.1850	3.2063	2.1995	2.1995	3.2063
C3	1.5401	2.2614		2.4311	2.4311	1.5428	1.5428	2.2144	2.2144	3.3054	1.0929	3.1754	2.1850	2.1850	3.1754	2.1995	3.2063	3.2063	2.1995
C4	2.3875	1.5428	2.4311		2.5021	2.9491	1.5610	3.3943	2.6577	2.2224	3.4141	1.0944	3.9557	2.2051	3.4616	2.2258	2.6862	1.0942	3.3125
C5	2.3875	1.5428	2.4311	2.5021		1.5610	2.9491	2.6577	3.3943	2.2224	3.4141	3.4616	2.2051	3.9557	1.0944	3.3125	1.0942	2.6862	2.2258
C6	2.3875	2.4311	1.5428	2.9491	1.5610		2.5021	2.6577	3.3943	3.4141	2.2224	3.9557	1.0944	3.4616	2.2051	2.6862	2.2258	3.3125	1.0942
C7	2.3875	2.4311	1.5428	1.5610	2.9491	2.5021		3.3943	2.6577	3.4141	2.2224	2.2051	3.4616	1.0944	3.9557	1.0942	3.3125	2.2258	2.6862
H8	1.0952	2.2144	2.2144	3.3943	2.6577	2.6577	3.3943		1.7816	2.6633	2.6633	3.8493	2.6716	3.8493	2.6716	4.2710	3.7358	4.2710	3.7358
H9	1.0952	2.2144	2.2144	2.6577	3.3943	3.3943	2.6577	1.7816		2.6633	2.6633	2.6716	3.8493	2.6716	3.8493	3.7358	4.2710	3.7358	4.2710
H10	2.2492	1.0929	3.3054	2.2224	2.2224	3.4141	3.4141	2.6633	2.6633		4.3031	2.4818	4.0325	4.0325	2.4818	4.2043	2.7056	2.7056	4.2043
H11	2.2492	3.3054	1.0929	3.4141	3.4141	2.2224	2.2224	2.6633	2.6633	4.3031		4.0325	2.4818	2.4818	4.0325	2.7056	4.2043	4.2043	2.7056
H12	2.8267	2.1850	3.1754	1.0944	3.4616	3.9557	2.2051	3.8493	2.6716	2.4818	4.0325		4.9083	2.3476	4.3104	2.9593	3.6710	1.7628	4.3733
H13	2.8267	3.1754	2.1850	3.9557	2.2051	1.0944	3.4616	2.6716	3.8493	4.0325	2.4818	4.9083		4.3104	2.3476	3.6710	2.9593	4.3733	1.7628
H14	2.8267	3.1754	2.1850	2.2051	3.9557	3.4616	1.0944	3.8493	2.6716	4.0325	2.4818	2.3476	4.3104		4.9083	1.7628	4.3733	2.9593	3.6710
H15	2.8267	2.1850	3.1754	3.4616	1.0944	2.2051	3.9557	2.6716	3.8493	2.4818	4.0325	4.3104	2.3476	4.9083		4.3733	1.7628	3.6710	2.9593
H16	3.3500	3.2063	2.1995	2.2258	3.3125	2.6862	1.0942	4.2710	3.7358	4.2043	2.7056	2.9593	3.6710	1.7628	4.3733		3.4026	2.4066	2.4055
H17	3.3500	2.1995	3.2063	2.6862	1.0942	2.2258	3.3125	3.7358	4.2710	2.7056	4.2043	3.6710	2.9593	4.3733	1.7628	3.4026		2.4055	2.4066
H18	3.3500	2.1995	3.2063	1.0942	2.6862	3.3125	2.2258	4.2710	3.7358	2.7056	4.2043	1.7628	4.3733	2.9593	3.6710	2.4066	2.4055		3.4026
H19	3.3500	3.2063	2.1995	3.3125	2.2258	1.0942	2.6862	3.7358	4.2710	4.2043	2.7056	4.3733	1.7628	3.6710	2.9593	2.4055	2.4066	3.4026

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.511	C1	C2	C5	101.511
C1	C2	H10	116.316	C1	C3	C6	101.511
C1	C3	C7	101.511	C1	C3	H11	116.316
C2	C1	C3	94.474	C2	C1	H8	113.264
C2	C1	H9	113.264	C2	C4	C7	103.119
C2	C4	H12	110.748	C2	C4	H18	111.925
C2	C5	C6	103.119	C2	C5	H15	110.748
C2	C5	H17	111.925	C3	C1	H8	113.264
C3	C1	H9	113.264	C3	C6	C5	103.119
C3	C6	H13	110.748	C3	C6	H19	111.925
C3	C7	C4	103.119	C3	C7	H14	110.748
C3	C7	H16	111.925	C4	C2	C5	108.371
C4	C2	H10	113.867	C4	C7	H14	111.061
C4	C7	H16	112.730	C5	C2	H10	113.867
C5	C6	H13	111.061	C5	C6	H19	112.730
C6	C3	C7	108.371	C6	C3	H11	113.867
C6	C5	H15	111.061	C6	C5	H17	112.730
C7	C3	H11	113.867	C7	C4	H12	111.061
C7	C4	H18	112.730	H8	C1	H9	108.857
H12	C4	H18	107.306	H13	C6	H19	107.306
H14	C7	H16	107.306	H15	C5	H17	107.306

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.288
2	C	-0.121
3	C	-0.121
4	C	-0.288
5	C	-0.288
6	C	-0.288
7	C	-0.288
8	H	0.140
9	H	0.140
10	H	0.131
11	H	0.131
12	H	0.144
13	H	0.144
14	H	0.144
15	H	0.144
16	H	0.142
17	H	0.142
18	H	0.142
19	H	0.142

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	-44.953	0.000	0.000
y	0.000	-45.269	0.000
z	0.000	0.000	-44.817

Traceless
	x	y	z
x	0.090	0.000	0.000
y	0.000	-0.384	0.000
z	0.000	0.000	0.293

Polar
3z²-r²	0.587
x²-y²	0.316
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	10.202	0.000	0.000
y	0.000	9.733	0.000
z	0.000	0.000	9.591

<r²> (average value of r²) Å²

<r²>	179.230
(<r²>)^1/2	13.388

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)