CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-272.685522
Energy at 298.15K	-272.697704
HF Energy	-272.685522
Nuclear repulsion energy	308.458584

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3093	24.15
2	A'	3117	3000	12.04
3	A'	3115	2999	70.02
4	A'	3110	2994	23.83
5	A'	3063	2949	60.53
6	A'	3047	2934	44.15
7	A'	1649	1587	1.72
8	A'	1524	1467	1.35
9	A'	1496	1440	5.56
10	A'	1333	1283	0.71
11	A'	1315	1266	1.63
12	A'	1195	1151	0.32
13	A'	1155	1112	6.41
14	A'	1116	1075	1.49
15	A'	1042	1003	1.47
16	A'	985	948	0.65
17	A'	959	924	0.67
18	A'	923	888	1.13
19	A'	894	860	7.29
20	A'	824	793	0.70
21	A'	783	753	4.60
22	A'	726	699	47.91
23	A'	477	459	1.41
24	A'	379	365	3.22
25	A"	3187	3068	14.04
26	A"	3111	2995	83.01
27	A"	3096	2980	4.05
28	A"	3050	2936	30.53
29	A"	1498	1442	1.42
30	A"	1371	1319	11.21
31	A"	1309	1260	3.37
32	A"	1291	1243	0.13
33	A"	1282	1234	1.39
34	A"	1244	1198	0.61
35	A"	1197	1152	0.12
36	A"	1145	1102	0.42
37	A"	1056	1016	0.76
38	A"	970	934	0.01
39	A"	952	917	0.53
40	A"	927	892	4.81
41	A"	849	818	4.50
42	A"	808	778	1.96
43	A"	678	652	0.57
44	A"	487	469	0.15
45	A"	255	246	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33599.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 32345.8 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 B3PW91/6-311G*

A	B	C
0.13182	0.11495	0.10098

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.125	0.792	0.000
C2	0.222	0.250	1.124
C3	0.222	0.250	-1.124
C4	-1.123	0.782	0.668
C5	-1.123	0.782	-0.668
C6	0.222	-1.271	0.776
C7	0.222	-1.271	-0.776
H8	1.195	1.883	0.000
H9	2.130	0.356	0.000
H10	0.511	0.479	2.152
H11	0.511	0.479	-2.152
H12	-1.961	0.993	1.324
H13	-1.961	0.993	-1.324
H14	1.121	-1.753	1.174
H15	1.121	-1.753	-1.174
H16	-0.641	-1.786	1.203
H17	-0.641	-1.786	-1.203

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5399	1.5399	2.3446	2.3446	2.3816	2.3816	1.0931	1.0959	2.2591	2.2591	3.3639	3.3639	2.8030	2.8030	3.3488	3.3488
C2	1.5399		2.2482	1.5163	2.3033	1.5604	2.4343	2.2078	2.2170	1.0915	3.2963	2.3149	3.3636	2.1965	3.1788	2.2138	3.2109
C3	1.5399	2.2482		2.3033	1.5163	2.4343	1.5604	2.2078	2.2170	3.2963	1.0915	3.3636	2.3149	3.1788	2.1965	3.2109	2.2138
C4	2.3446	1.5163	2.3033		1.3370	2.4568	2.8481	2.6512	3.3481	2.2272	3.2732	1.0851	2.1723	3.4232	3.8546	2.6676	3.2144
C5	2.3446	2.3033	1.5163	1.3370		2.8481	2.4568	2.6512	3.3481	3.2732	2.2272	2.1723	1.0851	3.8546	3.4232	3.2144	2.6676
C6	2.3816	1.5604	2.4343	2.4568	2.8481		1.5528	3.3903	2.6249	2.2443	3.4233	3.1927	3.7824	1.0948	2.2012	1.0926	2.2202
C7	2.3816	2.4343	1.5604	2.8481	2.4568	1.5528		3.3903	2.6249	3.4233	2.2443	3.7824	3.1927	2.2012	1.0948	2.2202	1.0926
H8	1.0931	2.2078	2.2078	2.6512	2.6512	3.3903	3.3903		1.7904	2.6584	2.6584	3.5362	3.5362	3.8217	3.8217	4.2758	4.2758
H9	1.0959	2.2170	2.2170	3.3481	3.3481	2.6249	2.6249	1.7904		2.6956	2.6956	4.3472	4.3472	2.6168	2.6168	3.7040	3.7040
H10	2.2591	1.0915	3.2963	2.2272	3.2732	2.2443	3.4233	2.6584	2.6956		4.3031	2.6569	4.2962	2.5121	4.0518	2.7132	4.2088
H11	2.2591	3.2963	1.0915	3.2732	2.2272	3.4233	2.2443	2.6584	2.6956	4.3031		4.2962	2.6569	4.0518	2.5121	4.2088	2.7132
H12	3.3639	2.3149	3.3636	1.0851	2.1723	3.1927	3.7824	3.5362	4.3472	2.6569	4.2962		2.6488	4.1309	4.8255	3.0796	3.9820
H13	3.3639	3.3636	2.3149	2.1723	1.0851	3.7824	3.1927	3.5362	4.3472	4.2962	2.6569	2.6488		4.8255	4.1309	3.9820	3.0796
H14	2.8030	2.1965	3.1788	3.4232	3.8546	1.0948	2.2012	3.8217	2.6168	2.5121	4.0518	4.1309	4.8255		2.3486	1.7628	2.9593
H15	2.8030	3.1788	2.1965	3.8546	3.4232	2.2012	1.0948	3.8217	2.6168	4.0518	2.5121	4.8255	4.1309	2.3486		2.9593	1.7628
H16	3.3488	2.2138	3.2109	2.6676	3.2144	1.0926	2.2202	4.2758	3.7040	2.7132	4.2088	3.0796	3.9820	1.7628	2.9593		2.4058
H17	3.3488	3.2109	2.2138	3.2144	2.6676	2.2202	1.0926	4.2758	3.7040	4.2088	2.7132	3.9820	3.0796	2.9593	1.7628	2.4058

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.198	C1	C2	C6	100.378
C1	C2	H10	117.284	C1	C3	C5	100.198
C1	C3	C7	100.378	C1	C3	H11	117.284
C2	C1	C3	93.772	C2	C1	H8	112.868
C2	C1	H9	113.445	C2	C4	C5	107.486
C2	C4	H12	124.875	C2	C6	C7	102.876
C2	C6	H14	110.403	C2	C6	H16	111.907
C3	C1	H8	112.868	C3	C1	H9	113.445
C3	C5	C4	107.486	C3	C5	H13	124.875
C3	C7	C6	102.876	C3	C7	H15	110.403
C3	C7	H17	111.907	C4	C2	C6	105.964
C4	C2	H10	116.358	C4	C5	H13	127.189
C5	C3	C7	105.964	C5	C3	H11	116.358
C5	C4	H12	127.189	C6	C2	H10	114.462
C6	C7	H15	111.313	C6	C7	H17	112.979
C7	C3	H11	114.462	C7	C6	H14	111.313
C7	C6	H16	112.979	H8	C1	H9	109.746
H14	C6	H16	107.393	H15	C7	H17	107.393

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.391
2	C	-0.301
3	C	-0.301
4	C	-0.153
5	C	-0.153
6	C	-0.414
7	C	-0.414
8	H	0.228
9	H	0.215
10	H	0.202
11	H	0.202
12	H	0.193
13	H	0.193
14	H	0.223
15	H	0.223
16	H	0.225
17	H	0.225

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.119	-0.291	0.000	0.315
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.227	-0.391	0.000
y	-0.391	-45.195	0.000
z	0.000	0.000	-42.003

Traceless
	x	y	z
x	1.372	-0.391	0.000
y	-0.391	-3.079	0.000
z	0.000	0.000	1.708

Polar
3z²-r²	3.415
x²-y²	2.967
xy	-0.391
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.106	-0.599	0.000
y	-0.599	9.816	0.000
z	0.000	0.000	10.966

<r²> (average value of r²) Å²

<r²>	164.411
(<r²>)^1/2	12.822

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3PW91/6-311G*

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 C7H10 (Norbornene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)