CCCBDB calculation results Page

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

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-272.659417
Energy at 298.15K	-272.671394
HF Energy	-272.659417
Nuclear repulsion energy	305.504783

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3124	19.87
2	A'	3033	3025	13.00
3	A'	3029	3021	56.24
4	A'	3024	3016	29.15
5	A'	2982	2975	58.88
6	A'	2969	2961	43.17
7	A'	1572	1568	3.14
8	A'	1481	1478	0.29
9	A'	1459	1456	4.01
10	A'	1287	1284	0.48
11	A'	1259	1256	1.01
12	A'	1150	1147	0.23
13	A'	1117	1114	5.63
14	A'	1088	1085	1.28
15	A'	1008	1006	1.34
16	A'	942	940	0.51
17	A'	894	892	1.89
18	A'	867	865	1.14
19	A'	843	841	8.06
20	A'	799	797	1.24
21	A'	749	747	0.59
22	A'	699	698	44.95
23	A'	468	467	1.16
24	A'	373	372	3.09
25	A"	3108	3100	11.25
26	A"	3029	3021	78.43
27	A"	3011	3003	5.08
28	A"	2971	2963	29.18
29	A"	1460	1456	0.65
30	A"	1322	1319	9.76
31	A"	1259	1256	0.15
32	A"	1257	1254	0.35
33	A"	1245	1242	1.93
34	A"	1201	1198	0.64
35	A"	1139	1136	0.20
36	A"	1108	1105	0.28
37	A"	1024	1021	0.78
38	A"	934	932	0.01
39	A"	914	912	1.45
40	A"	877	875	3.70
41	A"	804	802	2.61
42	A"	769	767	1.87
43	A"	658	657	0.61
44	A"	474	473	0.16
45	A"	254	253	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32520.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 32438.7 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/TZVP

A	B	C
0.12939	0.11249	0.09884

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.140	0.798	0.000
C2	0.222	0.253	1.136
C3	0.222	0.253	-1.136
C4	-1.131	0.796	0.673
C5	-1.131	0.796	-0.673
C6	0.222	-1.289	0.785
C7	0.222	-1.289	-0.785
H8	1.214	1.892	0.000
H9	2.147	0.356	0.000
H10	0.510	0.480	2.168
H11	0.510	0.480	-2.168
H12	-1.969	1.014	1.333
H13	-1.969	1.014	-1.333
H14	1.126	-1.770	1.184
H15	1.126	-1.770	-1.184
H16	-0.647	-1.803	1.212
H17	-0.647	-1.803	-1.212

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5588	1.5588	2.3691	2.3691	2.4109	2.4109	1.0970	1.0995	2.2799	2.2799	3.3900	3.3900	2.8276	2.8276	3.3804	3.3804
C2	1.5588		2.2719	1.5300	2.3239	1.5809	2.4632	2.2274	2.2373	1.0950	3.3241	2.3285	3.3878	2.2161	3.2077	2.2335	3.2395
C3	1.5588	2.2719		2.3239	1.5300	2.4632	1.5809	2.2274	2.2373	3.3241	1.0950	3.3878	2.3285	3.2077	2.2161	3.2395	2.2335
C4	2.3691	1.5300	2.3239		1.3467	2.4877	2.8816	2.6750	3.3754	2.2417	3.2961	1.0885	2.1850	3.4551	3.8892	2.6977	3.2468
C5	2.3691	2.3239	1.5300	1.3467		2.8816	2.4877	2.6750	3.3754	3.2961	2.2417	2.1850	1.0885	3.8892	3.4551	3.2468	2.6977
C6	2.4109	1.5809	2.4632	2.4877	2.8816		1.5707	3.4232	2.6507	2.2634	3.4544	3.2258	3.8200	1.0986	2.2193	1.0965	2.2380
C7	2.4109	2.4632	1.5809	2.8816	2.4877	1.5707		3.4232	2.6507	3.4544	2.2634	3.8200	3.2258	2.2193	1.0986	2.2380	1.0965
H8	1.0970	2.2274	2.2274	2.6750	2.6750	3.4232	3.4232		1.7974	2.6813	2.6813	3.5609	3.5609	3.8499	3.8499	4.3113	4.3113
H9	1.0995	2.2373	2.2373	3.3754	3.3754	2.6507	2.6507	1.7974		2.7196	2.7196	4.3765	4.3765	2.6390	2.6390	3.7333	3.7333
H10	2.2799	1.0950	3.3241	2.2417	3.2961	2.2634	3.4544	2.6813	2.7196		4.3357	2.6697	4.3225	2.5324	4.0837	2.7324	4.2395
H11	2.2799	3.3241	1.0950	3.2961	2.2417	3.4544	2.2634	2.6813	2.7196	4.3357		4.3225	2.6697	4.0837	2.5324	4.2395	2.7324
H12	3.3900	2.3285	3.3878	1.0885	2.1850	3.2258	3.8200	3.5609	4.3765	2.6697	4.3225		2.6654	4.1659	4.8646	3.1145	4.0199
H13	3.3900	3.3878	2.3285	2.1850	1.0885	3.8200	3.2258	3.5609	4.3765	4.3225	2.6697	2.6654		4.8646	4.1659	4.0199	3.1145
H14	2.8276	2.2161	3.2077	3.4551	3.8892	1.0986	2.2193	3.8499	2.6390	2.5324	4.0837	4.1659	4.8646		2.3673	1.7734	2.9803
H15	2.8276	3.2077	2.2161	3.8892	3.4551	2.2193	1.0986	3.8499	2.6390	4.0837	2.5324	4.8646	4.1659	2.3673		2.9803	1.7734
H16	3.3804	2.2335	3.2395	2.6977	3.2468	1.0965	2.2380	4.3113	3.7333	2.7324	4.2395	3.1145	4.0199	1.7734	2.9803		2.4235
H17	3.3804	3.2395	2.2335	3.2468	2.6977	2.2380	1.0965	4.3113	3.7333	4.2395	2.7324	4.0199	3.1145	2.9803	1.7734	2.4235

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.169	C1	C2	C6	100.326
C1	C2	H10	117.367	C1	C3	C5	100.169
C1	C3	C7	100.326	C1	C3	H11	117.367
C2	C1	C3	93.565	C2	C1	H8	112.853
C2	C1	H9	113.502	C2	C4	C5	107.600
C2	C4	H12	124.697	C2	C6	C7	102.815
C2	C6	H14	110.299	C2	C6	H16	111.795
C3	C1	H8	112.853	C3	C1	H9	113.502
C3	C5	C4	107.600	C3	C5	H13	124.697
C3	C7	C6	102.815	C3	C7	H15	110.299
C3	C7	H17	111.795	C4	C2	C6	106.191
C4	C2	H10	116.315	C4	C5	H13	127.281
C5	C3	C7	106.191	C5	C3	H11	116.315
C5	C4	H12	127.281	C6	C2	H10	114.305
C6	C7	H15	111.258	C6	C7	H17	112.886
C7	C3	H11	114.305	C7	C6	H14	111.258
C7	C6	H16	112.886	H8	C1	H9	109.832
H14	C6	H16	107.785	H15	C7	H17	107.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.412
2	C	0.020
3	C	0.020
4	C	-0.161
5	C	-0.161
6	C	-0.278
7	C	-0.278
8	H	0.126
9	H	0.126
10	H	0.151
11	H	0.151
12	H	0.100
13	H	0.100
14	H	0.129
15	H	0.129
16	H	0.120
17	H	0.120

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

	x	y	z	Total
	0.201	-0.313	0.000	0.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.515	-0.257	0.000
y	-0.257	-46.165	0.000
z	0.000	0.000	-43.129

Traceless
	x	y	z
x	1.132	-0.257	0.000
y	-0.257	-2.843	0.000
z	0.000	0.000	1.711

Polar
3z²-r²	3.422
x²-y²	2.650
xy	-0.257
xz	0.000
yz	0.000

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

	x	y	z
x	11.127	-0.635	0.000
y	-0.635	11.068	0.000
z	0.000	0.000	11.960

<r²> (average value of r²) Å²

<r²>	167.844
(<r²>)^1/2	12.955

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: BLYP/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)