CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-273.603813
Energy at 298.15K	-273.618592
Nuclear repulsion energy	326.418109

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3044	3013	76.45
2	A₁	3035	3004	0.70
3	A₁	2991	2960	13.21
4	A₁	2983	2952	42.71
5	A₁	1472	1456	0.16
6	A₁	1435	1420	4.55
7	A₁	1301	1288	0.42
8	A₁	1241	1228	0.84
9	A₁	1126	1115	0.85
10	A₁	988	978	0.05
11	A₁	921	912	0.81
12	A₁	869	860	0.91
13	A₁	801	793	0.00
14	A₁	742	734	0.75
15	A₁	391	387	0.01
16	A₂	3019	2988	0.00
17	A₂	2981	2950	0.00
18	A₂	1429	1414	0.00
19	A₂	1284	1271	0.00
20	A₂	1254	1241	0.00
21	A₂	1196	1184	0.00
22	A₂	1103	1092	0.00
23	A₂	950	940	0.00
24	A₂	924	915	0.00
25	A₂	530	524	0.00
26	A₂	163	161	0.00
27	B₁	3041	3009	54.71
28	B₁	3036	3005	0.66
29	B₁	2991	2960	77.75
30	B₁	1447	1432	3.45
31	B₁	1302	1289	0.60
32	B₁	1193	1181	1.52
33	B₁	1091	1080	0.13
34	B₁	1010	999	0.05
35	B₁	937	927	0.50
36	B₁	891	882	0.73
37	B₁	775	767	0.31
38	B₁	433	428	0.00
39	B₂	3030	2999	73.82
40	B₂	3021	2990	14.82
41	B₂	2980	2949	48.53
42	B₂	1443	1428	0.72
43	B₂	1299	1286	0.15
44	B₂	1244	1232	0.03
45	B₂	1228	1215	0.63
46	B₂	1143	1131	0.32
47	B₂	1054	1043	0.00
48	B₂	944	935	0.20
49	B₂	816	808	1.20
50	B₂	748	740	0.01
51	B₂	330	327	0.17

Unscaled Zero Point Vibrational Energy (zpe) 37799.2 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 37409.9 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 PBEPBE/6-31G(2df,p)

A	B	C
0.12259	0.10648	0.09202

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.391
C2	0.000	1.134	0.341
C3	0.000	-1.134	0.341
C4	1.255	0.783	-0.494
C5	-1.255	0.783	-0.494
C6	-1.255	-0.783	-0.494
C7	1.255	-0.783	-0.494
H8	-0.897	0.000	2.032
H9	0.897	0.000	2.032
H10	0.000	2.161	0.734
H11	0.000	-2.161	0.734
H12	2.167	1.180	-0.019
H13	-2.167	-1.180	-0.019
H14	2.167	-1.180	-0.019
H15	-2.167	1.180	-0.019
H16	1.205	-1.210	-1.509
H17	-1.205	1.210	-1.509
H18	1.205	1.210	-1.509
H19	-1.205	-1.210	-1.509

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5448	1.5448	2.3960	2.3960	2.3960	2.3960	1.1028	1.1028	2.2591	2.2591	2.8415	2.8415	2.8415	2.8415	3.3654	3.3654	3.3654	3.3654
C2	1.5448		2.2675	1.5480	1.5480	2.4385	2.4385	2.2245	2.2245	1.1000	3.3185	2.1970	3.1903	3.1903	2.1970	3.2203	2.2098	2.2098	3.2203
C3	1.5448	2.2675		2.4385	2.4385	1.5480	1.5480	2.2245	2.2245	3.3185	1.1000	3.1903	2.1970	2.1970	3.1903	2.2098	3.2203	3.2203	2.2098
C4	2.3960	1.5480	2.4385		2.5098	2.9581	1.5656	3.4097	2.6688	2.2323	3.4280	1.1024	3.9732	2.2159	3.4773	2.2369	2.6955	1.1022	3.3248
C5	2.3960	1.5480	2.4385	2.5098		1.5656	2.9581	2.6688	3.4097	2.2323	3.4280	3.4773	2.2159	3.9732	1.1024	3.3248	1.1022	2.6955	2.2369
C6	2.3960	2.4385	1.5480	2.9581	1.5656		2.5098	2.6688	3.4097	3.4280	2.2323	3.9732	1.1024	3.4773	2.2159	2.6955	2.2369	3.3248	1.1022
C7	2.3960	2.4385	1.5480	1.5656	2.9581	2.5098		3.4097	2.6688	3.4280	2.2323	2.2159	3.4773	1.1024	3.9732	1.1022	3.3248	2.2369	2.6955
H8	1.1028	2.2245	2.2245	3.4097	2.6688	2.6688	3.4097		1.7945	2.6763	2.6763	3.8712	2.6851	3.8712	2.6851	4.2924	3.7547	4.2924	3.7547
H9	1.1028	2.2245	2.2245	2.6688	3.4097	3.4097	2.6688	1.7945		2.6763	2.6763	2.6851	3.8712	2.6851	3.8712	3.7547	4.2924	3.7547	4.2924
H10	2.2591	1.1000	3.3185	2.2323	2.2323	3.4280	3.4280	2.6763	2.6763		4.3229	2.4948	4.0530	4.0530	2.4948	4.2249	2.7181	2.7181	4.2249
H11	2.2591	3.3185	1.1000	3.4280	3.4280	2.2323	2.2323	2.6763	2.6763	4.3229		4.0530	2.4948	2.4948	4.0530	2.7181	4.2249	4.2249	2.7181
H12	2.8415	2.1970	3.1903	1.1024	3.4773	3.9732	2.2159	3.8712	2.6851	2.4948	4.0530		4.9345	2.3601	4.3335	2.9761	3.6869	1.7737	4.3937
H13	2.8415	3.1903	2.1970	3.9732	2.2159	1.1024	3.4773	2.6851	3.8712	4.0530	2.4948	4.9345		4.3335	2.3601	3.6869	2.9761	4.3937	1.7737
H14	2.8415	3.1903	2.1970	2.2159	3.9732	3.4773	1.1024	3.8712	2.6851	4.0530	2.4948	2.3601	4.3335		4.9345	1.7737	4.3937	2.9761	3.6869
H15	2.8415	2.1970	3.1903	3.4773	1.1024	2.2159	3.9732	2.6851	3.8712	2.4948	4.0530	4.3335	2.3601	4.9345		4.3937	1.7737	3.6869	2.9761
H16	3.3654	3.2203	2.2098	2.2369	3.3248	2.6955	1.1022	4.2924	3.7547	4.2249	2.7181	2.9761	3.6869	1.7737	4.3937		3.4159	2.4200	2.4109
H17	3.3654	2.2098	3.2203	2.6955	1.1022	2.2369	3.3248	3.7547	4.2924	2.7181	4.2249	3.6869	2.9761	4.3937	1.7737	3.4159		2.4109	2.4200
H18	3.3654	2.2098	3.2203	1.1022	2.6955	3.3248	2.2369	4.2924	3.7547	2.7181	4.2249	1.7737	4.3937	2.9761	3.6869	2.4200	2.4109		3.4159
H19	3.3654	3.2203	2.2098	3.3248	2.2369	1.1022	2.6955	3.7547	4.2924	4.2249	2.7181	4.3937	1.7737	3.6869	2.9761	2.4109	2.4200	3.4159

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.556	C1	C2	C5	101.556
C1	C2	H10	116.327	C1	C3	C6	101.556
C1	C3	C7	101.556	C1	C3	H11	116.327
C2	C1	C3	94.432	C2	C1	H8	113.262
C2	C1	H9	113.262	C2	C4	C7	103.102
C2	C4	H12	110.856	C2	C4	H18	111.892
C2	C5	C6	103.102	C2	C5	H15	110.856
C2	C5	H17	111.892	C3	C1	H8	113.262
C3	C1	H9	113.262	C3	C6	C5	103.102
C3	C6	H13	110.856	C3	C6	H19	111.892
C3	C7	C4	103.102	C3	C7	H14	110.856
C3	C7	H16	111.892	C4	C2	C5	108.320
C4	C2	H10	113.846	C4	C7	H14	111.120
C4	C7	H16	112.803	C5	C2	H10	113.846
C5	C6	H13	111.120	C5	C6	H19	112.803
C6	C3	C7	108.320	C6	C3	H11	113.846
C6	C5	H15	111.120	C6	C5	H17	112.803
C7	C3	H11	113.846	C7	C4	H12	111.120
C7	C4	H18	112.803	H8	C1	H9	108.897
H12	C4	H18	107.131	H13	C6	H19	107.131
H14	C7	H16	107.131	H15	C5	H17	107.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	C	-0.013
3	C	-0.013
4	C	-0.222
5	C	-0.222
6	C	-0.222
7	C	-0.222
8	H	0.098
9	H	0.098
10	H	0.063
11	H	0.063
12	H	0.103
13	H	0.103
14	H	0.103
15	H	0.103
16	H	0.102
17	H	0.102
18	H	0.102
19	H	0.102

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	0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.490	0.000	0.000
y	0.000	-44.879	0.000
z	0.000	0.000	-44.385

Traceless
	x	y	z
x	0.142	0.000	0.000
y	0.000	-0.441	0.000
z	0.000	0.000	0.299

Polar
3z²-r²	0.599
x²-y²	0.389
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	10.934	0.000	0.000
y	0.000	10.434	0.000
z	0.000	0.000	10.198

<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: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)