CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-272.582584
Energy at 298.15K	-272.594532
HF Energy	-272.582584
Nuclear repulsion energy	305.192138

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3119	24.33
2	A'	3031	3015	26.22
3	A'	3030	3014	50.35
4	A'	3025	3008	22.00
5	A'	2981	2965	54.40
6	A'	2965	2949	40.15
7	A'	1580	1571	1.52
8	A'	1473	1465	0.07
9	A'	1450	1442	1.17
10	A'	1288	1281	1.73
11	A'	1263	1256	0.08
12	A'	1148	1142	0.11
13	A'	1117	1111	3.15
14	A'	1087	1081	0.88
15	A'	1006	1001	1.12
16	A'	944	939	0.30
17	A'	905	900	0.94
18	A'	875	870	0.38
19	A'	851	846	5.39
20	A'	797	792	0.38
21	A'	749	745	1.51
22	A'	710	707	28.21
23	A'	464	461	0.65
24	A'	370	368	1.24
25	A"	3111	3094	11.61
26	A"	3026	3009	80.38
27	A"	3013	2996	4.62
28	A"	2969	2953	26.07
29	A"	1452	1444	0.06
30	A"	1324	1317	5.26
31	A"	1258	1251	0.17
32	A"	1252	1245	0.02
33	A"	1242	1235	0.35
34	A"	1201	1194	0.29
35	A"	1140	1134	0.34
36	A"	1106	1100	0.13
37	A"	1022	1016	0.92
38	A"	933	928	0.03
39	A"	914	909	1.10
40	A"	884	879	3.67
41	A"	808	804	1.47
42	A"	769	765	1.22
43	A"	655	652	0.75
44	A"	472	469	0.19
45	A"	248	246	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32520.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 32341.3 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(2df,p)

A	B	C
0.12917	0.11227	0.09866

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.141	0.799	0.000
C2	0.222	0.253	1.136
C3	0.222	0.253	-1.136
C4	-1.133	0.796	0.674
C5	-1.133	0.796	-0.674
C6	0.222	-1.290	0.786
C7	0.222	-1.290	-0.786
H8	1.213	1.896	0.000
H9	2.151	0.358	0.000
H10	0.510	0.479	2.171
H11	0.510	0.479	-2.171
H12	-1.968	1.018	1.338
H13	-1.968	1.018	-1.338
H14	1.127	-1.774	1.185
H15	1.127	-1.774	-1.185
H16	-0.649	-1.806	1.214
H17	-0.649	-1.806	-1.214

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5598	1.5598	2.3713	2.3713	2.4131	2.4131	1.0997	1.1026	2.2828	2.2828	3.3916	3.3916	2.8328	2.8328	3.3853	3.3853
C2	1.5598		2.2723	1.5314	2.3256	1.5816	2.4643	2.2302	2.2412	1.0973	3.3269	2.3288	3.3920	2.2201	3.2118	2.2366	3.2431
C3	1.5598	2.2723		2.3256	1.5314	2.4643	1.5816	2.2302	2.2412	3.3269	1.0973	3.3920	2.3288	3.2118	2.2201	3.2431	2.2366
C4	2.3713	1.5314	2.3256		1.3481	2.4899	2.8842	2.6771	3.3811	2.2449	3.3003	1.0899	2.1901	3.4605	3.8950	2.7012	3.2509
C5	2.3713	2.3256	1.5314	1.3481		2.8842	2.4899	2.6771	3.3811	3.3003	2.2449	2.1901	1.0899	3.8950	3.4605	3.2509	2.7012
C6	2.4131	1.5816	2.4643	2.4899	2.8842		1.5717	3.4277	2.6557	2.2644	3.4570	3.2290	3.8254	1.1014	2.2225	1.0993	2.2413
C7	2.4131	2.4643	1.5816	2.8842	2.4899	1.5717		3.4277	2.6557	3.4570	2.2644	3.8254	3.2290	2.2225	1.1014	2.2413	1.0993
H8	1.0997	2.2302	2.2302	2.6771	2.6771	3.4277	3.4277		1.8020	2.6860	2.6860	3.5611	3.5611	3.8578	3.8578	4.3180	4.3180
H9	1.1026	2.2412	2.2412	3.3811	3.3811	2.6557	2.6557	1.8020		2.7238	2.7238	4.3812	4.3812	2.6453	2.6453	3.7410	3.7410
H10	2.2828	1.0973	3.3269	2.2449	3.3003	2.2644	3.4570	2.6860	2.7238		4.3411	2.6691	4.3295	2.5350	4.0887	2.7347	4.2445
H11	2.2828	3.3269	1.0973	3.3003	2.2449	3.4570	2.2644	2.6860	2.7238	4.3411		4.3295	2.6691	4.0887	2.5350	4.2445	2.7347
H12	3.3916	2.3288	3.3920	1.0899	2.1901	3.2290	3.8254	3.5611	4.3812	2.6691	4.3295		2.6767	4.1710	4.8727	3.1190	4.0280
H13	3.3916	3.3920	2.3288	2.1901	1.0899	3.8254	3.2290	3.5611	4.3812	4.3295	2.6691	2.6767		4.8727	4.1710	4.0280	3.1190
H14	2.8328	2.2201	3.2118	3.4605	3.8950	1.1014	2.2225	3.8578	2.6453	2.5350	4.0887	4.1710	4.8727		2.3707	1.7767	2.9851
H15	2.8328	3.2118	2.2201	3.8950	3.4605	2.2225	1.1014	3.8578	2.6453	4.0887	2.5350	4.8727	4.1710	2.3707		2.9851	1.7767
H16	3.3853	2.2366	3.2431	2.7012	3.2509	1.0993	2.2413	4.3180	3.7410	2.7347	4.2445	3.1190	4.0280	1.7767	2.9851		2.4273
H17	3.3853	3.2431	2.2366	3.2509	2.7012	2.2413	1.0993	4.3180	3.7410	4.2445	2.7347	4.0280	3.1190	2.9851	1.7767	2.4273

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.192	C1	C2	C6	100.380
C1	C2	H10	117.385	C1	C3	C5	100.192
C1	C3	C7	100.380	C1	C3	H11	117.385
C2	C1	C3	93.506	C2	C1	H8	112.838
C2	C1	H9	113.552	C2	C4	C5	107.563
C2	C4	H12	124.489	C2	C6	C7	102.795
C2	C6	H14	110.395	C2	C6	H16	111.821
C3	C1	H8	112.838	C3	C1	H9	113.552
C3	C5	C4	107.563	C3	C5	H13	124.489
C3	C7	C6	102.795	C3	C7	H15	110.395
C3	C7	H17	111.821	C4	C2	C6	106.223
C4	C2	H10	116.328	C4	C5	H13	127.555
C5	C3	C7	106.223	C5	C3	H11	116.328
C5	C4	H12	127.555	C6	C2	H10	114.186
C6	C7	H15	111.266	C6	C7	H17	112.901
C7	C3	H11	114.186	C7	C6	H14	111.266
C7	C6	H16	112.901	H8	C1	H9	109.818
H14	C6	H16	107.670	H15	C7	H17	107.670

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.019
3	C	-0.019
4	C	-0.045
5	C	-0.045
6	C	-0.166
7	C	-0.166
8	H	0.074
9	H	0.066
10	H	0.030
11	H	0.030
12	H	0.065
13	H	0.065
14	H	0.076
15	H	0.076
16	H	0.077
17	H	0.077

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

	x	y	z	Total
	0.089	-0.221	0.000	0.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.485	-0.299	0.000
y	-0.299	-44.557	0.000
z	0.000	0.000	-42.310

Traceless
	x	y	z
x	0.949	-0.299	0.000
y	-0.299	-2.160	0.000
z	0.000	0.000	1.211

Polar
3z²-r²	2.422
x²-y²	2.072
xy	-0.299
xz	0.000
yz	0.000

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

	x	y	z
x	10.169	-0.718	0.000
y	-0.718	9.615	0.000
z	0.000	0.000	10.907

<r²> (average value of r²) Å²

<r²>	167.417
(<r²>)^1/2	12.939

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: BLYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)