CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-273.785770
Energy at 298.15K	-273.800539
HF Energy	-273.785770
Nuclear repulsion energy	324.298014

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3024	2999	112.30
2	A₁	3018	2994	0.18
3	A₁	2979	2955	8.84
4	A₁	2971	2947	52.31
5	A₁	1516	1504	0.02
6	A₁	1484	1472	2.50
7	A₁	1320	1309	0.02
8	A₁	1256	1246	0.83
9	A₁	1141	1132	0.87
10	A₁	972	964	0.03
11	A₁	900	893	0.62
12	A₁	858	851	0.68
13	A₁	801	794	0.02
14	A₁	735	729	0.57
15	A₁	396	393	0.00
16	A₂	2997	2973	0.00
17	A₂	2968	2944	0.00
18	A₂	1477	1465	0.00
19	A₂	1296	1286	0.00
20	A₂	1278	1268	0.00
21	A₂	1214	1205	0.00
22	A₂	1119	1110	0.00
23	A₂	946	938	0.00
24	A₂	930	923	0.00
25	A₂	534	530	0.00
26	A₂	172	170	0.00
27	B₁	3019	2994	71.95
28	B₁	3012	2988	6.06
29	B₁	2978	2954	92.32
30	B₁	1493	1481	1.72
31	B₁	1325	1314	2.10
32	B₁	1207	1197	1.39
33	B₁	1108	1099	0.18
34	B₁	1014	1006	0.26
35	B₁	930	922	0.23
36	B₁	867	860	0.47
37	B₁	792	786	0.21
38	B₁	444	441	0.03
39	B₂	3013	2989	103.98
40	B₂	3000	2976	14.42
41	B₂	2968	2944	53.26
42	B₂	1489	1477	0.12
43	B₂	1322	1311	0.06
44	B₂	1265	1255	0.01
45	B₂	1248	1237	0.27
46	B₂	1154	1144	0.35
47	B₂	1072	1063	0.01
48	B₂	938	931	0.15
49	B₂	797	790	0.77
50	B₂	740	734	0.00
51	B₂	336	333	0.13

Unscaled Zero Point Vibrational Energy (zpe) 37914.8 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 37607.7 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 BLYP/6-31G*

A	B	C
0.12100	0.10494	0.09064

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.400
C2	0.000	1.142	0.342
C3	0.000	-1.142	0.342
C4	1.267	0.789	-0.498
C5	-1.267	0.789	-0.498
C6	-1.267	-0.789	-0.498
C7	1.267	-0.789	-0.498
H8	-0.896	0.000	2.045
H9	0.896	0.000	2.045
H10	0.000	2.171	0.735
H11	0.000	-2.171	0.735
H12	2.177	1.187	-0.018
H13	-2.177	-1.187	-0.018
H14	2.177	-1.187	-0.018
H15	-2.177	1.187	-0.018
H16	1.223	-1.217	-1.513
H17	-1.223	1.217	-1.513
H18	1.223	1.217	-1.513
H19	-1.223	-1.217	-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		1.5571	1.5571	2.4142	2.4142	2.4142	2.4142	1.1037	1.1037	2.2705	2.2705	2.8565	2.8565	2.8565	2.8565	3.3856	3.3856	3.3856	3.3856
C2	1.5571		2.2848	1.5602	1.5602	2.4578	2.4578	2.2376	2.2376	1.1013	3.3367	2.2073	3.2085	3.2085	2.2073	3.2408	2.2231	2.2231	3.2408
C3	1.5571	2.2848		2.4578	2.4578	1.5602	1.5602	2.2376	2.2376	3.3367	1.1013	3.2085	2.2073	2.2073	3.2085	2.2231	3.2408	3.2408	2.2231
C4	2.4142	1.5602	2.4578		2.5336	2.9851	1.5786	3.4297	2.6877	2.2436	3.4479	1.1030	3.9994	2.2278	3.4999	2.2490	2.7227	1.1027	3.3548
C5	2.4142	1.5602	2.4578	2.5336		1.5786	2.9851	2.6877	3.4297	2.2436	3.4479	3.4999	2.2278	3.9994	1.1030	3.3548	1.1027	2.7227	2.2490
C6	2.4142	2.4578	1.5602	2.9851	1.5786		2.5336	2.6877	3.4297	3.4479	2.2436	3.9994	1.1030	3.4999	2.2278	2.7227	2.2490	3.3548	1.1027
C7	2.4142	2.4578	1.5602	1.5786	2.9851	2.5336		3.4297	2.6877	3.4479	2.2436	2.2278	3.4999	1.1030	3.9994	1.1027	3.3548	2.2490	2.7227
H8	1.1037	2.2376	2.2376	3.4297	2.6877	2.6877	3.4297		1.7915	2.6889	2.6889	3.8867	2.7029	3.8867	2.7029	4.3159	3.7743	4.3159	3.7743
H9	1.1037	2.2376	2.2376	2.6877	3.4297	3.4297	2.6877	1.7915		2.6889	2.6889	2.7029	3.8867	2.7029	3.8867	3.7743	4.3159	3.7743	4.3159
H10	2.2705	1.1013	3.3367	2.2436	2.2436	3.4479	3.4479	2.6889	2.6889		4.3421	2.5054	4.0721	4.0721	2.5054	4.2460	2.7315	2.7315	4.2460
H11	2.2705	3.3367	1.1013	3.4479	3.4479	2.2436	2.2436	2.6889	2.6889	4.3421		4.0721	2.5054	2.5054	4.0721	2.7315	4.2460	4.2460	2.7315
H12	2.8565	2.2073	3.2085	1.1030	3.4999	3.9994	2.2278	3.8867	2.7029	2.5054	4.0721		4.9592	2.3732	4.3545	2.9870	3.7145	1.7738	4.4241
H13	2.8565	3.2085	2.2073	3.9994	2.2278	1.1030	3.4999	2.7029	3.8867	4.0721	2.5054	4.9592		4.3545	2.3732	3.7145	2.9870	4.4241	1.7738
H14	2.8565	3.2085	2.2073	2.2278	3.9994	3.4999	1.1030	3.8867	2.7029	4.0721	2.5054	2.3732	4.3545		4.9592	1.7738	4.4241	2.9870	3.7145
H15	2.8565	2.2073	3.2085	3.4999	1.1030	2.2278	3.9994	2.7029	3.8867	2.5054	4.0721	4.3545	2.3732	4.9592		4.4241	1.7738	3.7145	2.9870
H16	3.3856	3.2408	2.2231	2.2490	3.3548	2.7227	1.1027	4.3159	3.7743	4.2460	2.7315	2.9870	3.7145	1.7738	4.4241		3.4505	2.4337	2.4460
H17	3.3856	2.2231	3.2408	2.7227	1.1027	2.2490	3.3548	3.7743	4.3159	2.7315	4.2460	3.7145	2.9870	4.4241	1.7738	3.4505		2.4460	2.4337
H18	3.3856	2.2231	3.2408	1.1027	2.7227	3.3548	2.2490	4.3159	3.7743	2.7315	4.2460	1.7738	4.4241	2.9870	3.7145	2.4337	2.4460		3.4505
H19	3.3856	3.2408	2.2231	3.3548	2.2490	1.1027	2.7227	3.7743	4.3159	4.2460	2.7315	4.4241	1.7738	3.7145	2.9870	2.4460	2.4337	3.4505

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.513	C1	C2	C5	101.513
C1	C2	H10	116.272	C1	C3	C6	101.513
C1	C3	C7	101.513	C1	C3	H11	116.272
C2	C1	C3	94.392	C2	C1	H8	113.388
C2	C1	H9	113.388	C2	C4	C7	103.080
C2	C4	H12	110.783	C2	C4	H18	112.057
C2	C5	C6	103.080	C2	C5	H15	110.783
C2	C5	H17	112.057	C3	C1	H8	113.388
C3	C1	H9	113.388	C3	C6	C5	103.080
C3	C6	H13	110.783	C3	C6	H19	112.057
C3	C7	C4	103.080	C3	C7	H14	110.783
C3	C7	H16	112.057	C4	C2	C5	108.572
C4	C2	H10	113.800	C4	C7	H14	111.111
C4	C7	H16	112.814	C5	C2	H10	113.800
C5	C6	H13	111.111	C5	C6	H19	112.814
C6	C3	C7	108.572	C6	C3	H11	113.800
C6	C5	H15	111.111	C6	C5	H17	112.814
C7	C3	H11	113.800	C7	C4	H12	111.111
C7	C4	H18	112.814	H8	C1	H9	108.508
H12	C4	H18	107.062	H13	C6	H19	107.062
H14	C7	H16	107.062	H15	C5	H17	107.062

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.237
2	C	-0.060
3	C	-0.060
4	C	-0.235
5	C	-0.235
6	C	-0.235
7	C	-0.235
8	H	0.109
9	H	0.109
10	H	0.088
11	H	0.088
12	H	0.114
13	H	0.114
14	H	0.114
15	H	0.114
16	H	0.112
17	H	0.112
18	H	0.112
19	H	0.112

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	0.058	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.929	0.000	0.000
y	0.000	-45.269	0.000
z	0.000	0.000	-44.811

Traceless
	x	y	z
x	0.111	0.000	0.000
y	0.000	-0.399	0.000
z	0.000	0.000	0.288

Polar
3z²-r²	0.576
x²-y²	0.340
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	10.670	0.000	0.000
y	0.000	10.149	0.000
z	0.000	0.000	9.982

<r²> (average value of r²) Å²

<r²>	182.388
(<r²>)^1/2	13.505

All results from a given calculation for C₇H₁₂ (Norbornane)

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

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)