CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-46.708313
Energy at 298.15K	-46.723330
Nuclear repulsion energy	176.046787

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	2993	152.58
2	A₁	3065	2987	4.83
3	A₁	3009	2933	15.38
4	A₁	3001	2924	71.47
5	A₁	1543	1504	0.48
6	A₁	1511	1472	8.70
7	A₁	1342	1308	0.81
8	A₁	1278	1245	1.51
9	A₁	1159	1129	1.28
10	A₁	1005	979	0.10
11	A₁	924	900	2.77
12	A₁	875	853	1.91
13	A₁	818	797	0.12
14	A₁	753	734	0.97
15	A₁	400	390	0.01
16	A₂	3037	2959	0.00
17	A₂	2992	2916	0.00
18	A₂	1507	1469	0.00
19	A₂	1323	1290	0.00
20	A₂	1310	1277	0.00
21	A₂	1236	1204	0.00
22	A₂	1137	1108	0.00
23	A₂	971	946	0.00
24	A₂	959	935	0.00
25	A₂	549	535	0.00
26	A₂	172	167	0.00
27	B₁	3067	2989	104.70
28	B₁	3057	2979	1.26
29	B₁	3008	2931	133.63
30	B₁	1522	1484	7.08
31	B₁	1349	1315	0.01
32	B₁	1233	1202	4.12
33	B₁	1128	1099	0.12
34	B₁	1040	1013	0.23
35	B₁	960	935	0.73
36	B₁	887	864	2.35
37	B₁	808	787	0.54
38	B₁	449	437	0.02
39	B₂	3055	2977	134.76
40	B₂	3041	2964	19.93
41	B₂	2992	2916	78.52
42	B₂	1519	1480	2.34
43	B₂	1341	1307	0.96
44	B₂	1298	1265	0.33
45	B₂	1270	1238	0.65
46	B₂	1181	1151	0.29
47	B₂	1096	1068	0.33
48	B₂	972	947	0.54
49	B₂	813	792	3.36
50	B₂	760	740	0.02
51	B₂	341	333	0.15

Unscaled Zero Point Vibrational Energy (zpe) 38566.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 37583.0 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/CEP-121G

A	B	C
0.12031	0.10432	0.09010

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.406
C2	0.000	1.147	0.345
C3	0.000	-1.147	0.345
C4	1.271	0.792	-0.499
C5	-1.271	0.792	-0.499
C6	-1.271	-0.792	-0.499
C7	1.271	-0.792	-0.499
H8	-0.894	0.000	2.045
H9	0.894	0.000	2.045
H10	0.000	2.171	0.736
H11	0.000	-2.171	0.736
H12	2.179	1.189	-0.025
H13	-2.179	-1.189	-0.025
H14	2.179	-1.189	-0.025
H15	-2.179	1.189	-0.025
H16	1.219	-1.212	-1.513
H17	-1.219	1.212	-1.513
H18	1.219	1.212	-1.513
H19	-1.219	-1.212	-1.513

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5631	1.5631	2.4238	2.4238	2.4238	2.4238	1.0985	1.0985	2.2719	2.2719	2.8654	2.8654	2.8654	2.8654	3.3879	3.3879	3.3879	3.3879
C2	1.5631		2.2945	1.5667	1.5667	2.4675	2.4675	2.2375	2.2375	1.0960	3.3412	2.2105	3.2161	3.2161	2.2105	3.2410	2.2228	2.2228	3.2410
C3	1.5631	2.2945		2.4675	2.4675	1.5667	1.5667	2.2375	2.2375	3.3412	1.0960	3.2161	2.2105	2.2105	3.2161	2.2228	3.2410	3.2410	2.2228
C4	2.4238	1.5667	2.4675		2.5421	2.9951	1.5838	3.4334	2.6916	2.2460	3.4527	1.0989	4.0065	2.2302	3.5051	2.2464	2.7212	1.0983	3.3533
C5	2.4238	1.5667	2.4675	2.5421		1.5838	2.9951	2.6916	3.4334	2.2460	3.4527	3.5051	2.2302	4.0065	1.0989	3.3533	1.0983	2.7212	2.2464
C6	2.4238	2.4675	1.5667	2.9951	1.5838		2.5421	2.6916	3.4334	3.4527	2.2460	4.0065	1.0989	3.5051	2.2302	2.7212	2.2464	3.3533	1.0983
C7	2.4238	2.4675	1.5667	1.5838	2.9951	2.5421		3.4334	2.6916	3.4527	2.2460	2.2302	3.5051	1.0989	4.0065	1.0983	3.3533	2.2464	2.7212
H8	1.0985	2.2375	2.2375	3.4334	2.6916	2.6916	3.4334		1.7873	2.6878	2.6878	3.8910	2.7112	3.8910	2.7112	4.3119	3.7729	4.3119	3.7729
H9	1.0985	2.2375	2.2375	2.6916	3.4334	3.4334	2.6916	1.7873		2.6878	2.6878	2.7112	3.8910	2.7112	3.8910	3.7729	4.3119	3.7729	4.3119
H10	2.2719	1.0960	3.3412	2.2460	2.2460	3.4527	3.4527	2.6878	2.6878		4.3418	2.5083	4.0764	4.0764	2.5083	4.2417	2.7321	2.7321	4.2417
H11	2.2719	3.3412	1.0960	3.4527	3.4527	2.2460	2.2460	2.6878	2.6878	4.3418		4.0764	2.5083	2.5083	4.0764	2.7321	4.2417	4.2417	2.7321
H12	2.8654	2.2105	3.2161	1.0989	3.5051	4.0065	2.2302	3.8910	2.7112	2.5083	4.0764		4.9647	2.3782	4.3581	2.9837	3.7098	1.7709	4.4191
H13	2.8654	3.2161	2.2105	4.0065	2.2302	1.0989	3.5051	2.7112	3.8910	4.0764	2.5083	4.9647		4.3581	2.3782	3.7098	2.9837	4.4191	1.7709
H14	2.8654	3.2161	2.2105	2.2302	4.0065	3.5051	1.0989	3.8910	2.7112	4.0764	2.5083	2.3782	4.3581		4.9647	1.7709	4.4191	2.9837	3.7098
H15	2.8654	2.2105	3.2161	3.5051	1.0989	2.2302	4.0065	2.7112	3.8910	2.5083	4.0764	4.3581	2.3782	4.9647		4.4191	1.7709	3.7098	2.9837
H16	3.3879	3.2410	2.2228	2.2464	3.3533	2.7212	1.0983	4.3119	3.7729	4.2417	2.7321	2.9837	3.7098	1.7709	4.4191		3.4386	2.4247	2.4383
H17	3.3879	2.2228	3.2410	2.7212	1.0983	2.2464	3.3533	3.7729	4.3119	2.7321	4.2417	3.7098	2.9837	4.4191	1.7709	3.4386		2.4383	2.4247
H18	3.3879	2.2228	3.2410	1.0983	2.7212	3.3533	2.2464	4.3119	3.7729	2.7321	4.2417	1.7709	4.4191	2.9837	3.7098	2.4247	2.4383		3.4386
H19	3.3879	3.2410	2.2228	3.3533	2.2464	1.0983	2.7212	3.7729	4.3119	4.2417	2.7321	4.4191	1.7709	3.7098	2.9837	2.4383	2.4247	3.4386

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.508	C1	C2	C5	101.508
C1	C2	H10	116.277	C1	C3	C6	101.508
C1	C3	C7	101.508	C1	C3	H11	116.277
C2	C1	C3	94.437	C2	C1	H8	113.263
C2	C1	H9	113.263	C2	C4	C7	103.110
C2	C4	H12	110.835	C2	C4	H18	111.838
C2	C5	C6	103.110	C2	C5	H15	110.835
C2	C5	H17	111.838	C3	C1	H8	113.263
C3	C1	H9	113.263	C3	C6	C5	103.110
C3	C6	H13	110.835	C3	C6	H19	111.838
C3	C7	C4	103.110	C3	C7	H14	110.835
C3	C7	H16	111.838	C4	C2	C5	108.447
C4	C2	H10	113.855	C4	C7	H14	111.190
C4	C7	H16	112.507	C5	C2	H10	113.855
C5	C6	H13	111.190	C5	C6	H19	112.507
C6	C3	C7	108.447	C6	C3	H11	113.855
C6	C5	H15	111.190	C6	C5	H17	112.507
C7	C3	H11	113.855	C7	C4	H12	111.190
C7	C4	H18	112.507	H8	C1	H9	108.888
H12	C4	H18	107.408	H13	C6	H19	107.408
H14	C7	H16	107.408	H15	C5	H17	107.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	0.039
3	C	0.039
4	C	-0.323
5	C	-0.323
6	C	-0.323
7	C	-0.323
8	H	0.135
9	H	0.135
10	H	0.143
11	H	0.143
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.135
16	H	0.121
17	H	0.121
18	H	0.121
19	H	0.121

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	0.067	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.582	0.000	0.000
y	0.000	-45.888	0.000
z	0.000	0.000	-45.391

Traceless
	x	y	z
x	0.057	0.000	0.000
y	0.000	-0.401	0.000
z	0.000	0.000	0.343

Polar
3z²-r²	0.687
x²-y²	0.305
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	11.451	0.000	0.000
y	0.000	10.980	0.000
z	0.000	0.000	10.774

<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/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)