CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-272.625139
Energy at 298.15K	-272.637089
HF Energy	-272.625139
Nuclear repulsion energy	305.149262

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3109	32.04
2	A'	3023	3015	11.45
3	A'	3022	3014	81.47
4	A'	3016	3008	32.26
5	A'	2975	2968	67.66
6	A'	2960	2952	47.78
7	A'	1576	1572	1.69
8	A'	1491	1488	0.57
9	A'	1468	1464	3.97
10	A'	1290	1287	0.48
11	A'	1262	1259	0.83
12	A'	1152	1149	0.21
13	A'	1121	1118	5.30
14	A'	1086	1083	1.05
15	A'	1012	1009	1.17
16	A'	944	941	0.48
17	A'	900	898	1.37
18	A'	871	869	1.12
19	A'	847	845	7.01
20	A'	800	798	0.97
21	A'	749	747	0.80
22	A'	694	693	44.46
23	A'	469	468	1.13
24	A'	372	371	3.06
25	A"	3092	3084	18.84
26	A"	3018	3010	95.33
27	A"	3003	2995	6.13
28	A"	2962	2955	31.03
29	A"	1469	1466	0.78
30	A"	1324	1321	9.36
31	A"	1262	1259	0.80
32	A"	1258	1255	0.06
33	A"	1246	1242	1.52
34	A"	1207	1204	0.58
35	A"	1142	1139	0.22
36	A"	1111	1109	0.27
37	A"	1027	1024	0.79
38	A"	934	931	0.00
39	A"	904	902	0.68
40	A"	875	873	4.71
41	A"	807	805	2.40
42	A"	770	768	1.75
43	A"	658	656	0.56
44	A"	474	473	0.17
45	A"	254	253	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32506.1 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 32424.8 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 BLYP/6-311G*

A	B	C
0.12910	0.11225	0.09863

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.141	0.799	0.000
C2	0.223	0.253	1.137
C3	0.223	0.253	-1.137
C4	-1.133	0.797	0.674
C5	-1.133	0.797	-0.674
C6	0.223	-1.289	0.786
C7	0.223	-1.289	-0.786
H8	1.214	1.895	0.000
H9	2.151	0.360	0.000
H10	0.512	0.481	2.171
H11	0.512	0.481	-2.171
H12	-1.974	1.012	1.335
H13	-1.974	1.012	-1.335
H14	1.126	-1.774	1.187
H15	1.126	-1.774	-1.187
H16	-0.647	-1.806	1.213
H17	-0.647	-1.806	-1.213

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5599	1.5599	2.3709	2.3709	2.4126	2.4126	1.0990	1.1019	2.2822	2.2822	3.3951	3.3951	2.8331	2.8331	3.3843	3.3843
C2	1.5599		2.2743	1.5320	2.3265	1.5820	2.4652	2.2301	2.2412	1.0976	3.3286	2.3326	3.3930	2.2196	3.2132	2.2366	3.2438
C3	1.5599	2.2743		2.3265	1.5320	2.4652	1.5820	2.2301	2.2412	3.3286	1.0976	3.3930	2.3326	3.2132	2.2196	3.2438	2.2366
C4	2.3709	1.5320	2.3265		1.3480	2.4902	2.8844	2.6776	3.3805	2.2463	3.3013	1.0914	2.1886	3.4601	3.8951	2.7020	3.2515
C5	2.3709	2.3265	1.5320	1.3480		2.8844	2.4902	2.6776	3.3805	3.3013	2.2463	2.1886	1.0914	3.8951	3.4601	3.2515	2.7020
C6	2.4126	1.5820	2.4652	2.4902	2.8844		1.5718	3.4269	2.6561	2.2668	3.4587	3.2287	3.8237	1.1008	2.2231	1.0985	2.2408
C7	2.4126	2.4652	1.5820	2.8844	2.4902	1.5718		3.4269	2.6561	3.4587	2.2668	3.8237	3.2287	2.2231	1.1008	2.2408	1.0985
H8	1.0990	2.2301	2.2301	2.6776	2.6776	3.4269	3.4269		1.7989	2.6842	2.6842	3.5674	3.5674	3.8571	3.8571	4.3172	4.3172
H9	1.1019	2.2412	2.2412	3.3805	3.3805	2.6561	2.6561	1.7989		2.7228	2.7228	4.3844	4.3844	2.6474	2.6474	3.7407	3.7407
H10	2.2822	1.0976	3.3286	2.2463	3.3013	2.2668	3.4587	2.6842	2.7228		4.3419	2.6762	4.3306	2.5360	4.0911	2.7375	4.2464
H11	2.2822	3.3286	1.0976	3.3013	2.2463	3.4587	2.2668	2.6842	2.7228	4.3419		4.3306	2.6762	4.0911	2.5360	4.2464	2.7375
H12	3.3951	2.3326	3.3930	1.0914	2.1886	3.2287	3.8237	3.5674	4.3844	2.6762	4.3306		2.6698	4.1707	4.8715	3.1174	4.0246
H13	3.3951	3.3930	2.3326	2.1886	1.0914	3.8237	3.2287	3.5674	4.3844	4.3306	2.6762	2.6698		4.8715	4.1707	4.0246	3.1174
H14	2.8331	2.2196	3.2132	3.4601	3.8951	1.1008	2.2231	3.8571	2.6474	2.5360	4.0911	4.1707	4.8715		2.3735	1.7741	2.9846
H15	2.8331	3.2132	2.2196	3.8951	3.4601	2.2231	1.1008	3.8571	2.6474	4.0911	2.5360	4.8715	4.1707	2.3735		2.9846	1.7741
H16	3.3843	2.2366	3.2438	2.7020	3.2515	1.0985	2.2408	4.3172	3.7407	2.7375	4.2464	3.1174	4.0246	1.7741	2.9846		2.4269
H17	3.3843	3.2438	2.2366	3.2515	2.7020	2.2408	1.0985	4.3172	3.7407	4.2464	2.7375	4.0246	3.1174	2.9846	1.7741	2.4269

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.133	C1	C2	C6	100.327
C1	C2	H10	117.299	C1	C3	C5	100.133
C1	C3	C7	100.327	C1	C3	H11	117.299
C2	C1	C3	93.607	C2	C1	H8	112.870
C2	C1	H9	113.583	C2	C4	C5	107.598
C2	C4	H12	124.682	C2	C6	C7	102.830
C2	C6	H14	110.370	C2	C6	H16	111.849
C3	C1	H8	112.870	C3	C1	H9	113.583
C3	C5	C4	107.598	C3	C5	H13	124.682
C3	C7	C6	102.830	C3	C7	H15	110.370
C3	C7	H17	111.849	C4	C2	C6	106.190
C4	C2	H10	116.378	C4	C5	H13	127.270
C5	C3	C7	106.190	C5	C3	H11	116.378
C5	C4	H12	127.270	C6	C2	H10	114.334
C6	C7	H15	111.356	C6	C7	H17	112.909
C7	C3	H11	114.334	C7	C6	H14	111.356
C7	C6	H16	112.909	H8	C1	H9	109.640
H14	C6	H16	107.545	H15	C7	H17	107.545

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.355
2	C	-0.227
3	C	-0.227
4	C	-0.144
5	C	-0.144
6	C	-0.372
7	C	-0.372
8	H	0.196
9	H	0.184
10	H	0.176
11	H	0.176
12	H	0.167
13	H	0.167
14	H	0.194
15	H	0.194
16	H	0.195
17	H	0.195

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

	x	y	z	Total
	0.104	-0.257	0.000	0.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.191	-0.371	0.000
y	-0.371	-45.972	0.000
z	0.000	0.000	-42.987

Traceless
	x	y	z
x	1.289	-0.371	0.000
y	-0.371	-2.884	0.000
z	0.000	0.000	1.595

Polar
3z²-r²	3.190
x²-y²	2.782
xy	-0.371
xz	0.000
yz	0.000

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

	x	y	z
x	10.588	-0.659	0.000
y	-0.659	10.267	0.000
z	0.000	0.000	11.388

<r²> (average value of r²) Å²

<r²>	168.041
(<r²>)^1/2	12.963

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: BLYP/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: BLYP/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)