CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-272.569118
Energy at 298.15K	-272.581384
HF Energy	-272.569118
Nuclear repulsion energy	306.794349

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3122	23.07
2	A'	3153	3019	12.05
3	A'	3148	3015	46.17
4	A'	3141	3009	35.65
5	A'	3082	2952	50.78
6	A'	3074	2944	37.84
7	A'	1656	1586	1.13
8	A'	1551	1485	1.60
9	A'	1525	1460	5.12
10	A'	1354	1297	0.31
11	A'	1326	1270	1.30
12	A'	1209	1158	0.39
13	A'	1172	1123	6.95
14	A'	1139	1091	1.08
15	A'	1063	1018	2.30
16	A'	997	955	0.48
17	A'	964	923	1.19
18	A'	926	887	1.53
19	A'	899	861	9.38
20	A'	840	805	0.85
21	A'	793	759	3.10
22	A'	749	718	47.90
23	A'	483	462	1.28
24	A'	391	374	2.68
25	A"	3229	3093	9.74
26	A"	3146	3013	72.32
27	A"	3124	2992	2.17
28	A"	3068	2938	29.00
29	A"	1531	1466	1.78
30	A"	1386	1327	11.57
31	A"	1330	1273	0.48
32	A"	1324	1268	0.05
33	A"	1312	1256	2.84
34	A"	1260	1206	0.63
35	A"	1201	1150	0.13
36	A"	1161	1112	0.40
37	A"	1078	1033	0.84
38	A"	991	949	0.00
39	A"	975	934	1.59
40	A"	943	903	2.32
41	A"	853	817	3.48
42	A"	816	782	2.15
43	A"	687	658	0.42
44	A"	495	474	0.14
45	A"	256	245	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34029.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 32589.7 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 B3PW91/6-31G

A	B	C
0.13051	0.11355	0.09970

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.134	0.794	0.000
C2	0.222	0.250	1.131
C3	0.222	0.250	-1.131
C4	-1.128	0.791	0.673
C5	-1.128	0.791	-0.673
C6	0.222	-1.281	0.780
C7	0.222	-1.281	-0.780
H8	1.203	1.886	0.000
H9	2.139	0.354	0.000
H10	0.511	0.476	2.159
H11	0.511	0.476	-2.159
H12	-1.957	1.020	1.334
H13	-1.957	1.020	-1.334
H14	1.123	-1.763	1.179
H15	1.123	-1.763	-1.179
H16	-0.647	-1.793	1.204
H17	-0.647	-1.793	-1.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5516	1.5516	2.3607	2.3607	2.3974	2.3974	1.0942	1.0967	2.2696	2.2696	3.3741	3.3741	2.8159	2.8159	3.3641	3.3641
C2	1.5516		2.2620	1.5250	2.3174	1.5706	2.4489	2.2178	2.2281	1.0916	3.3104	2.3197	3.3786	2.2061	3.1935	2.2213	3.2223
C3	1.5516	2.2620		2.3174	1.5250	2.4489	1.5706	2.2178	2.2281	3.3104	1.0916	3.3786	2.3197	3.1935	2.2061	3.2223	2.2213
C4	2.3607	1.5250	2.3174		1.3461	2.4752	2.8683	2.6625	3.3643	2.2346	3.2872	1.0841	2.1832	3.4417	3.8754	2.6811	3.2297
C5	2.3607	2.3174	1.5250	1.3461		2.8683	2.4752	2.6625	3.3643	3.2872	2.2346	2.1832	1.0841	3.8754	3.4417	3.2297	2.6811
C6	2.3974	1.5706	2.4489	2.4752	2.8683		1.5607	3.4062	2.6375	2.2523	3.4369	3.2167	3.8092	1.0967	2.2094	1.0943	2.2264
C7	2.3974	2.4489	1.5706	2.8683	2.4752	1.5607		3.4062	2.6375	3.4369	2.2523	3.8092	3.2167	2.2094	1.0967	2.2264	1.0943
H8	1.0942	2.2178	2.2178	2.6625	2.6625	3.4062	3.4062		1.7953	2.6699	2.6699	3.5375	3.5375	3.8358	3.8358	4.2907	4.2907
H9	1.0967	2.2281	2.2281	3.3643	3.3643	2.6375	2.6375	1.7953		2.7069	2.7069	4.3585	4.3585	2.6276	2.6276	3.7179	3.7179
H10	2.2696	1.0916	3.3104	2.2346	3.2872	2.2523	3.4369	2.6699	2.7069		4.3181	2.6579	4.3109	2.5203	4.0658	2.7207	4.2195
H11	2.2696	3.3104	1.0916	3.2872	2.2346	3.4369	2.2523	2.6699	2.7069	4.3181		4.3109	2.6579	4.0658	2.5203	4.2195	2.7207
H12	3.3741	2.3197	3.3786	1.0841	2.1832	3.2167	3.8092	3.5375	4.3585	2.6579	4.3109		2.6676	4.1537	4.8520	3.1053	4.0086
H13	3.3741	3.3786	2.3197	2.1832	1.0841	3.8092	3.2167	3.5375	4.3585	4.3109	2.6579	2.6676		4.8520	4.1537	4.0086	3.1053
H14	2.8159	2.2061	3.1935	3.4417	3.8754	1.0967	2.2094	3.8358	2.6276	2.5203	4.0658	4.1537	4.8520		2.3572	1.7706	2.9687
H15	2.8159	3.1935	2.2061	3.8754	3.4417	2.2094	1.0967	3.8358	2.6276	4.0658	2.5203	4.8520	4.1537	2.3572		2.9687	1.7706
H16	3.3641	2.2213	3.2223	2.6811	3.2297	1.0943	2.2264	4.2907	3.7179	2.7207	4.2195	3.1053	4.0086	1.7706	2.9687		2.4089
H17	3.3641	3.2223	2.2213	3.2297	2.6811	2.2264	1.0943	4.2907	3.7179	4.2195	2.7207	4.0086	3.1053	2.9687	1.7706	2.4089

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.220	C1	C2	C6	100.317
C1	C2	H10	117.275	C1	C3	C5	100.220
C1	C3	C7	100.317	C1	C3	H11	117.275
C2	C1	C3	93.591	C2	C1	H8	112.764
C2	C1	H9	113.443	C2	C4	C5	107.476
C2	C4	H12	124.648	C2	C6	C7	102.901
C2	C6	H14	110.335	C2	C6	H16	111.682
C3	C1	H8	112.764	C3	C1	H9	113.443
C3	C5	C4	107.476	C3	C5	H13	124.648
C3	C7	C6	102.901	C3	C7	H15	110.335
C3	C7	H17	111.682	C4	C2	C6	106.170
C4	C2	H10	116.325	C4	C5	H13	127.553
C5	C3	C7	106.170	C5	C3	H11	116.325
C5	C4	H12	127.553	C6	C2	H10	114.363
C6	C7	H15	111.295	C6	C7	H17	112.803
C7	C3	H11	114.363	C7	C6	H14	111.295
C7	C6	H16	112.803	H8	C1	H9	110.054
H14	C6	H16	107.823	H15	C7	H17	107.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.266
2	C	-0.253
3	C	-0.253
4	C	-0.103
5	C	-0.103
6	C	-0.286
7	C	-0.286
8	H	0.165
9	H	0.148
10	H	0.145
11	H	0.145
12	H	0.155
13	H	0.155
14	H	0.158
15	H	0.158
16	H	0.159
17	H	0.159

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

	x	y	z	Total
	0.096	-0.297	0.000	0.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.874	-0.402	0.000
y	-0.402	-44.468	0.000
z	0.000	0.000	-41.617

Traceless
	x	y	z
x	1.168	-0.402	0.000
y	-0.402	-2.722	0.000
z	0.000	0.000	1.554

Polar
3z²-r²	3.108
x²-y²	2.594
xy	-0.402
xz	0.000
yz	0.000

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

	x	y	z
x	9.465	-0.672	0.000
y	-0.672	8.805	0.000
z	0.000	0.000	10.337

<r²> (average value of r²) Å²

<r²>	165.626
(<r²>)^1/2	12.870

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3PW91/6-31G

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 C7H10 (Norbornene)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)