CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-273.899934
Energy at 298.15K	-273.915009
Nuclear repulsion energy	325.602822

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	3000	57.51
2	A₁	3115	2997	48.92
3	A₁	3064	2947	0.52
4	A₁	3059	2942	55.35
5	A₁	1567	1508	0.25
6	A₁	1536	1477	6.97
7	A₁	1368	1316	0.69
8	A₁	1300	1251	1.33
9	A₁	1186	1141	1.22
10	A₁	1017	978	0.05
11	A₁	936	901	1.40
12	A₁	893	859	1.37
13	A₁	835	803	0.06
14	A₁	770	741	0.87
15	A₁	413	397	0.01
16	A₂	3087	2970	0.00
17	A₂	3050	2934	0.00
18	A₂	1533	1474	0.00
19	A₂	1354	1303	0.00
20	A₂	1331	1280	0.00
21	A₂	1263	1215	0.00
22	A₂	1163	1119	0.00
23	A₂	991	953	0.00
24	A₂	969	933	0.00
25	A₂	562	540	0.00
26	A₂	174	168	0.00
27	B₁	3115	2997	64.33
28	B₁	3107	2989	5.20
29	B₁	3062	2946	94.08
30	B₁	1546	1487	5.58
31	B₁	1379	1326	0.08
32	B₁	1250	1203	3.14
33	B₁	1158	1114	0.21
34	B₁	1059	1019	0.28
35	B₁	968	932	0.34
36	B₁	899	865	1.05
37	B₁	826	795	0.43
38	B₁	460	442	0.01
39	B₂	3109	2991	96.73
40	B₂	3092	2974	8.76
41	B₂	3049	2934	56.64
42	B₂	1544	1485	1.74
43	B₂	1373	1320	1.28
44	B₂	1330	1280	0.21
45	B₂	1292	1243	0.54
46	B₂	1199	1154	0.40
47	B₂	1119	1077	0.15
48	B₂	985	948	0.28
49	B₂	825	794	1.94
50	B₂	775	745	0.00
51	B₂	349	335	0.13

Unscaled Zero Point Vibrational Energy (zpe) 39261.2 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 37769.3 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 B3LYP/6-31G

A	B	C
0.12181	0.10573	0.09141

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.398
C2	0.000	1.139	0.343
C3	0.000	-1.139	0.343
C4	1.261	0.786	-0.497
C5	-1.261	0.786	-0.497
C6	-1.261	-0.786	-0.497
C7	1.261	-0.786	-0.497
H8	-0.892	0.000	2.035
H9	0.892	0.000	2.035
H10	0.000	2.161	0.733
H11	0.000	-2.161	0.733
H12	2.168	1.181	-0.023
H13	-2.168	-1.181	-0.023
H14	2.168	-1.181	-0.023
H15	-2.168	1.181	-0.023
H16	1.208	-1.207	-1.507
H17	-1.208	1.207	-1.507
H18	1.208	1.207	-1.507
H19	-1.208	-1.207	-1.507

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5531	1.5531	2.4080	2.4080	2.4080	2.4080	1.0960	1.0960	2.2607	2.2607	2.8483	2.8483	2.8483	2.8483	3.3701	3.3701	3.3701	3.3701
C2	1.5531		2.2783	1.5553	1.5553	2.4494	2.4494	2.2265	2.2265	1.0935	3.3227	2.1986	3.1959	3.1959	2.1986	3.2226	2.2104	2.2104	3.2226
C3	1.5531	2.2783		2.4494	2.4494	1.5553	1.5553	2.2265	2.2265	3.3227	1.0935	3.1959	2.1986	2.1986	3.1959	2.2104	3.2226	3.2226	2.2104
C4	2.4080	1.5553	2.4494		2.5216	2.9713	1.5717	3.4150	2.6762	2.2342	3.4326	1.0965	3.9806	2.2166	3.4834	2.2349	2.7008	1.0958	3.3299
C5	2.4080	1.5553	2.4494	2.5216		1.5717	2.9713	2.6762	3.4150	2.2342	3.4326	3.4834	2.2166	3.9806	1.0965	3.3299	1.0958	2.7008	2.2349
C6	2.4080	2.4494	1.5553	2.9713	1.5717		2.5216	2.6762	3.4150	3.4326	2.2342	3.9806	1.0965	3.4834	2.2166	2.7008	2.2349	3.3299	1.0958
C7	2.4080	2.4494	1.5553	1.5717	2.9713	2.5216		3.4150	2.6762	3.4326	2.2342	2.2166	3.4834	1.0965	3.9806	1.0958	3.3299	2.2349	2.7008
H8	1.0960	2.2265	2.2265	3.4150	2.6762	2.6762	3.4150		1.7845	2.6757	2.6757	3.8720	2.6937	3.8720	2.6937	4.2911	3.7552	4.2911	3.7552
H9	1.0960	2.2265	2.2265	2.6762	3.4150	3.4150	2.6762	1.7845		2.6757	2.6757	2.6937	3.8720	2.6937	3.8720	3.7552	4.2911	3.7552	4.2911
H10	2.2607	1.0935	3.3227	2.2342	2.2342	3.4326	3.4326	2.6757	2.6757		4.3212	2.4961	4.0538	4.0538	2.4961	4.2210	2.7178	2.7178	4.2210
H11	2.2607	3.3227	1.0935	3.4326	3.4326	2.2342	2.2342	2.6757	2.6757	4.3212		4.0538	2.4961	2.4961	4.0538	2.7178	4.2210	4.2210	2.7178
H12	2.8483	2.1986	3.1959	1.0965	3.4834	3.9806	2.2166	3.8720	2.6937	2.4961	4.0538		4.9365	2.3612	4.3352	2.9703	3.6877	1.7671	4.3930
H13	2.8483	3.1959	2.1986	3.9806	2.2166	1.0965	3.4834	2.6937	3.8720	4.0538	2.4961	4.9365		4.3352	2.3612	3.6877	2.9703	4.3930	1.7671
H14	2.8483	3.1959	2.1986	2.2166	3.9806	3.4834	1.0965	3.8720	2.6937	4.0538	2.4961	2.3612	4.3352		4.9365	1.7671	4.3930	2.9703	3.6877
H15	2.8483	2.1986	3.1959	3.4834	1.0965	2.2166	3.9806	2.6937	3.8720	2.4961	4.0538	4.3352	2.3612	4.9365		4.3930	1.7671	3.6877	2.9703
H16	3.3701	3.2226	2.2104	2.2349	3.3299	2.7008	1.0958	4.2911	3.7552	4.2210	2.7178	2.9703	3.6877	1.7671	4.3930		3.4156	2.4139	2.4165
H17	3.3701	2.2104	3.2226	2.7008	1.0958	2.2349	3.3299	3.7552	4.2911	2.7178	4.2210	3.6877	2.9703	4.3930	1.7671	3.4156		2.4165	2.4139
H18	3.3701	2.2104	3.2226	1.0958	2.7008	3.3299	2.2349	4.2911	3.7552	2.7178	4.2210	1.7671	4.3930	2.9703	3.6877	2.4139	2.4165		3.4156
H19	3.3701	3.2226	2.2104	3.3299	2.2349	1.0958	2.7008	3.7552	4.2911	4.2210	2.7178	4.3930	1.7671	3.6877	2.9703	2.4165	2.4139	3.4156

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.550	C1	C2	C5	101.550
C1	C2	H10	116.266	C1	C3	C6	101.550
C1	C3	C7	101.550	C1	C3	H11	116.266
C2	C1	C3	94.354	C2	C1	H8	113.251
C2	C1	H9	113.251	C2	C4	C7	103.129
C2	C4	H12	110.827	C2	C4	H18	111.802
C2	C5	C6	103.129	C2	C5	H15	110.827
C2	C5	H17	111.802	C3	C1	H8	113.251
C3	C1	H9	113.251	C3	C6	C5	103.129
C3	C6	H13	110.827	C3	C6	H19	111.802
C3	C7	C4	103.129	C3	C7	H14	110.827
C3	C7	H16	111.802	C4	C2	C5	108.320
C4	C2	H10	113.879	C4	C7	H14	111.101
C4	C7	H16	112.599	C5	C2	H10	113.879
C5	C6	H13	111.101	C5	C6	H19	112.599
C6	C3	C7	108.320	C6	C3	H11	113.879
C6	C5	H15	111.101	C6	C5	H17	112.599
C7	C3	H11	113.879	C7	C4	H12	111.101
C7	C4	H18	112.599	H8	C1	H9	108.993
H12	C4	H18	107.427	H13	C6	H19	107.427
H14	C7	H16	107.427	H15	C5	H17	107.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.128
3	C	-0.128
4	C	-0.239
5	C	-0.239
6	C	-0.239
7	C	-0.239
8	H	0.121
9	H	0.121
10	H	0.108
11	H	0.108
12	H	0.125
13	H	0.125
14	H	0.125
15	H	0.125
16	H	0.122
17	H	0.122
18	H	0.122
19	H	0.122

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	0.051	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.893	0.000	0.000
y	0.000	-45.181	0.000
z	0.000	0.000	-44.821

Traceless
	x	y	z
x	0.108	0.000	0.000
y	0.000	-0.324	0.000
z	0.000	0.000	0.216

Polar
3z²-r²	0.432
x²-y²	0.288
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	10.285	0.000	0.000
y	0.000	9.776	0.000
z	0.000	0.000	9.675

<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: B3LYP/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: B3LYP/6-31G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)