CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-273.894329
Energy at 298.15K	-273.909392
HF Energy	-273.894329
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	2987	76.73
2	A₁	3144	2982	11.41
3	A₁	3096	2936	21.77
4	A₁	3078	2920	44.12
5	A₁	1566	1485	0.55
6	A₁	1523	1445	5.82
7	A₁	1379	1308	1.24
8	A₁	1324	1256	0.76
9	A₁	1188	1127	1.18
10	A₁	1032	979	0.06
11	A₁	951	902	1.26
12	A₁	907	860	0.83
13	A₁	840	797	0.00
14	A₁	772	732	0.74
15	A₁	418	397	0.00
16	A₂	3123	2962	0.00
17	A₂	3084	2925	0.00
18	A₂	1520	1441	0.00
19	A₂	1360	1290	0.00
20	A₂	1330	1262	0.00
21	A₂	1262	1197	0.00
22	A₂	1161	1101	0.00
23	A₂	990	939	0.00
24	A₂	975	925	0.00
25	A₂	555	526	0.00
26	A₂	167	158	0.00
27	B₁	3143	2981	50.57
28	B₁	3130	2968	19.01
29	B₁	3095	2935	82.06
30	B₁	1543	1464	5.16
31	B₁	1375	1304	0.13
32	B₁	1275	1209	2.49
33	B₁	1156	1096	0.15
34	B₁	1062	1008	0.06
35	B₁	980	929	0.71
36	B₁	924	876	0.71
37	B₁	822	779	0.29
38	B₁	452	428	0.02
39	B₂	3141	2980	90.84
40	B₂	3125	2964	6.92
41	B₂	3084	2925	58.82
42	B₂	1535	1456	1.55
43	B₂	1378	1307	1.08
44	B₂	1314	1246	0.00
45	B₂	1304	1237	0.87
46	B₂	1217	1154	0.26
47	B₂	1110	1053	0.11
48	B₂	983	932	0.37
49	B₂	844	800	1.64
50	B₂	783	743	0.01
51	B₂	355	337	0.12

Unscaled Zero Point Vibrational Energy (zpe) 39508.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 37474.1 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 wB97X-D/6-31G*

A	B	C
0.12376	0.10738	0.09280

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

Geometric Data calculated at wB97X-D/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	1.128	0.339
C3	0.000	-1.128	0.339
C4	1.252	0.779	-0.492
C5	-1.252	0.779	-0.492
C6	-1.252	-0.779	-0.492
C7	1.252	-0.779	-0.492
H8	-0.892	0.000	2.022
H9	0.892	0.000	2.022
H10	0.000	2.148	0.730
H11	0.000	-2.148	0.730
H12	2.156	1.173	-0.016
H13	-2.156	-1.173	-0.016
H14	2.156	-1.173	-0.016
H15	-2.156	1.173	-0.016
H16	1.204	-1.204	-1.501
H17	-1.204	1.204	-1.501
H18	1.204	1.204	-1.501
H19	-1.204	-1.204	-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		1.5383	1.5383	2.3871	2.3871	2.3871	2.3871	1.0962	1.0962	2.2456	2.2456	2.8264	2.8264	2.8264	2.8264	3.3504	3.3504	3.3504	3.3504
C2	1.5383		2.2554	1.5423	1.5423	2.4279	2.4279	2.2139	2.2139	1.0930	3.2992	2.1858	3.1732	3.1732	2.1858	3.2044	2.1997	2.1997	3.2044
C3	1.5383	2.2554		2.4279	2.4279	1.5423	1.5423	2.2139	2.2139	3.2992	1.0930	3.1732	2.1858	2.1858	3.1732	2.1997	3.2044	3.2044	2.1997
C4	2.3871	1.5423	2.4279		2.5039	2.9495	1.5588	3.3949	2.6568	2.2216	3.4106	1.0953	3.9567	2.2039	3.4639	2.2252	2.6890	1.0950	3.3141
C5	2.3871	1.5423	2.4279	2.5039		1.5588	2.9495	2.6568	3.3949	2.2216	3.4106	3.4639	2.2039	3.9567	1.0953	3.3141	1.0950	2.6890	2.2252
C6	2.3871	2.4279	1.5423	2.9495	1.5588		2.5039	2.6568	3.3949	3.4106	2.2216	3.9567	1.0953	3.4639	2.2039	2.6890	2.2252	3.3141	1.0950
C7	2.3871	2.4279	1.5423	1.5588	2.9495	2.5039		3.3949	2.6568	3.4106	2.2216	2.2039	3.4639	1.0953	3.9567	1.0950	3.3141	2.2252	2.6890
H8	1.0962	2.2139	2.2139	3.3949	2.6568	2.6568	3.3949		1.7838	2.6605	2.6605	3.8499	2.6700	3.8499	2.6700	4.2723	3.7357	4.2723	3.7357
H9	1.0962	2.2139	2.2139	2.6568	3.3949	3.3949	2.6568	1.7838		2.6605	2.6605	2.6700	3.8499	2.6700	3.8499	3.7357	4.2723	3.7357	4.2723
H10	2.2456	1.0930	3.2992	2.2216	2.2216	3.4106	3.4106	2.6605	2.6605		4.2962	2.4814	4.0296	4.0296	2.4814	4.2026	2.7055	2.7055	4.2026
H11	2.2456	3.2992	1.0930	3.4106	3.4106	2.2216	2.2216	2.6605	2.6605	4.2962		4.0296	2.4814	2.4814	4.0296	2.7055	4.2026	4.2026	2.7055
H12	2.8264	2.1858	3.1732	1.0953	3.4639	3.9567	2.2039	3.8499	2.6700	2.4814	4.0296		4.9096	2.3462	4.3127	2.9596	3.6742	1.7638	4.3758
H13	2.8264	3.1732	2.1858	3.9567	2.2039	1.0953	3.4639	2.6700	3.8499	4.0296	2.4814	4.9096		4.3127	2.3462	3.6742	2.9596	4.3758	1.7638
H14	2.8264	3.1732	2.1858	2.2039	3.9567	3.4639	1.0953	3.8499	2.6700	4.0296	2.4814	2.3462	4.3127		4.9096	1.7638	4.3758	2.9596	3.6742
H15	2.8264	2.1858	3.1732	3.4639	1.0953	2.2039	3.9567	2.6700	3.8499	2.4814	4.0296	4.3127	2.3462	4.9096		4.3758	1.7638	3.6742	2.9596
H16	3.3504	3.2044	2.1997	2.2252	3.3141	2.6890	1.0950	4.2723	3.7357	4.2026	2.7055	2.9596	3.6742	1.7638	4.3758		3.4056	2.4073	2.4089
H17	3.3504	2.1997	3.2044	2.6890	1.0950	2.2252	3.3141	3.7357	4.2723	2.7055	4.2026	3.6742	2.9596	4.3758	1.7638	3.4056		2.4089	2.4073
H18	3.3504	2.1997	3.2044	1.0950	2.6890	3.3141	2.2252	4.2723	3.7357	2.7055	4.2026	1.7638	4.3758	2.9596	3.6742	2.4073	2.4089		3.4056
H19	3.3504	3.2044	2.1997	3.3141	2.2252	1.0950	2.6890	3.7357	4.2723	4.2026	2.7055	4.3758	1.7638	3.6742	2.9596	2.4089	2.4073	3.4056

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.583	C1	C2	C5	101.583
C1	C2	H10	116.137	C1	C3	C6	101.583
C1	C3	C7	101.583	C1	C3	H11	116.137
C2	C1	C3	94.291	C2	C1	H8	113.292
C2	C1	H9	113.292	C2	C4	C7	103.052
C2	C4	H12	110.787	C2	C4	H18	111.918
C2	C5	C6	103.052	C2	C5	H15	110.787
C2	C5	H17	111.918	C3	C1	H8	113.292
C3	C1	H9	113.292	C3	C6	C5	103.052
C3	C6	H13	110.787	C3	C6	H19	111.918
C3	C7	C4	103.052	C3	C7	H14	110.787
C3	C7	H16	111.918	C4	C2	C5	108.530
C4	C2	H10	113.823	C4	C7	H14	111.066
C4	C7	H16	112.794	C5	C2	H10	113.823
C5	C6	H13	111.066	C5	C6	H19	112.794
C6	C3	C7	108.530	C6	C3	H11	113.823
C6	C5	H15	111.066	C6	C5	H17	112.794
C7	C3	H11	113.823	C7	C4	H12	111.066
C7	C4	H18	112.794	H8	C1	H9	108.906
H12	C4	H18	107.275	H13	C6	H19	107.275
H14	C7	H16	107.275	H15	C5	H17	107.275

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.305
2	C	-0.150
3	C	-0.150
4	C	-0.310
5	C	-0.310
6	C	-0.310
7	C	-0.310
8	H	0.153
9	H	0.153
10	H	0.147
11	H	0.147
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.154
17	H	0.154
18	H	0.154
19	H	0.154

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	0.065	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.332	0.000	0.000
y	0.000	-44.643	0.000
z	0.000	0.000	-44.212

Traceless
	x	y	z
x	0.096	0.000	0.000
y	0.000	-0.371	0.000
z	0.000	0.000	0.275

Polar
3z²-r²	0.550
x²-y²	0.311
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	10.288	0.000	0.000
y	0.000	9.811	0.000
z	0.000	0.000	9.689

<r²> (average value of r²) Å²

<r²>	178.556
(<r²>)^1/2	13.363

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)