CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-272.783465
Energy at 298.15K	-272.795639
HF Energy	-272.783465
Nuclear repulsion energy	307.501473

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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3093	26.65
2	A'	3104	2999	13.94
3	A'	3102	2997	75.35
4	A'	3097	2992	29.59
5	A'	3054	2951	64.63
6	A'	3038	2936	44.85
7	A'	1639	1584	1.53
8	A'	1530	1478	0.97
9	A'	1506	1456	4.64
10	A'	1335	1290	0.49
11	A'	1312	1268	1.20
12	A'	1196	1155	0.34
13	A'	1155	1116	5.57
14	A'	1117	1079	1.19
15	A'	1044	1009	1.29
16	A'	976	943	0.61
17	A'	944	912	0.97
18	A'	910	879	1.08
19	A'	882	852	7.36
20	A'	823	795	0.50
21	A'	777	751	2.36
22	A'	723	699	46.27
23	A'	481	465	1.25
24	A'	382	369	3.17
25	A"	3176	3069	15.29
26	A"	3099	2994	90.57
27	A"	3082	2978	5.10
28	A"	3040	2937	30.94
29	A"	1507	1456	1.06
30	A"	1369	1323	10.64
31	A"	1309	1265	1.89
32	A"	1297	1253	0.02
33	A"	1287	1243	1.54
34	A"	1246	1204	0.55
35	A"	1191	1151	0.16
36	A"	1146	1107	0.41
37	A"	1059	1023	0.84
38	A"	965	932	0.02
39	A"	946	914	1.18
40	A"	918	887	3.83
41	A"	839	811	3.19
42	A"	802	775	2.04
43	A"	678	655	0.55
44	A"	487	471	0.15
45	A"	260	251	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33512.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 32383.6 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 B3LYPultrafine/6-311G*

A	B	C
0.13111	0.11403	0.10019

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	0.792	0.000
C2	0.222	0.251	1.128
C3	0.222	0.251	-1.128
C4	-1.125	0.789	0.669
C5	-1.125	0.789	-0.669
C6	0.222	-1.278	0.780
C7	0.222	-1.278	-0.780
H8	1.206	1.882	0.000
H9	2.135	0.354	0.000
H10	0.509	0.479	2.155
H11	0.509	0.479	-2.155
H12	-1.961	1.007	1.325
H13	-1.961	1.007	-1.325
H14	1.120	-1.760	1.178
H15	1.120	-1.760	-1.178
H16	-0.642	-1.792	1.205
H17	-0.642	-1.792	-1.205

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5468	1.5468	2.3535	2.3535	2.3916	2.3916	1.0922	1.0951	2.2648	2.2648	3.3707	3.3707	2.8107	2.8107	3.3580	3.3580
C2	1.5468		2.2562	1.5220	2.3094	1.5674	2.4447	2.2141	2.2230	1.0908	3.3037	2.3186	3.3694	2.2024	3.1882	2.2194	3.2195
C3	1.5468	2.2562		2.3094	1.5220	2.4447	1.5674	2.2141	2.2230	3.3037	1.0908	3.3694	2.3186	3.1882	2.2024	3.2195	2.2194
C4	2.3535	1.5220	2.3094		1.3372	2.4698	2.8612	2.6604	3.3563	2.2313	3.2776	1.0844	2.1722	3.4348	3.8662	2.6807	3.2265
C5	2.3535	2.3094	1.5220	1.3372		2.8612	2.4698	2.6604	3.3563	3.2776	2.2313	2.1722	1.0844	3.8662	3.4348	3.2265	2.6807
C6	2.3916	1.5674	2.4447	2.4698	2.8612		1.5602	3.4000	2.6324	2.2495	3.4329	3.2064	3.7966	1.0939	2.2071	1.0918	2.2256
C7	2.3916	2.4447	1.5674	2.8612	2.4698	1.5602		3.4000	2.6324	3.4329	2.2495	3.7966	3.2064	2.2071	1.0939	2.2256	1.0918
H8	1.0922	2.2141	2.2141	2.6604	2.6604	3.4000	3.4000		1.7877	2.6641	2.6641	3.5428	3.5428	3.8283	3.8283	4.2858	4.2858
H9	1.0951	2.2230	2.2230	3.3563	3.3563	2.6324	2.6324	1.7877		2.7022	2.7022	4.3537	4.3537	2.6240	2.6240	3.7107	3.7107
H10	2.2648	1.0908	3.3037	2.2313	3.2776	2.2495	3.4329	2.6641	2.7022		4.3103	2.6592	4.3000	2.5181	4.0612	2.7179	4.2165
H11	2.2648	3.3037	1.0908	3.2776	2.2313	3.4329	2.2495	2.6641	2.7022	4.3103		4.3000	2.6592	4.0612	2.5181	4.2165	2.7179
H12	3.3707	2.3186	3.3694	1.0844	2.1722	3.2064	3.7966	3.5428	4.3537	2.6592	4.3000		2.6492	4.1434	4.8381	3.0967	3.9971
H13	3.3707	3.3694	2.3186	2.1722	1.0844	3.7966	3.2064	3.5428	4.3537	4.3000	2.6592	2.6492		4.8381	4.1434	3.9971	3.0967
H14	2.8107	2.2024	3.1882	3.4348	3.8662	1.0939	2.2071	3.8283	2.6240	2.5181	4.0612	4.1434	4.8381		2.3554	1.7622	2.9638
H15	2.8107	3.1882	2.2024	3.8662	3.4348	2.2071	1.0939	3.8283	2.6240	4.0612	2.5181	4.8381	4.1434	2.3554		2.9638	1.7622
H16	3.3580	2.2194	3.2195	2.6807	3.2265	1.0918	2.2256	4.2858	3.7107	2.7179	4.2165	3.0967	3.9971	1.7622	2.9638		2.4109
H17	3.3580	3.2195	2.2194	3.2265	2.6807	2.2256	1.0918	4.2858	3.7107	4.2165	2.7179	3.9971	3.0967	2.9638	1.7622	2.4109

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.149	C1	C2	C6	100.341
C1	C2	H10	117.285	C1	C3	C5	100.149
C1	C3	C7	100.341	C1	C3	H11	117.285
C2	C1	C3	93.658	C2	C1	H8	112.944
C2	C1	H9	113.487	C2	C4	C5	107.571
C2	C4	H12	124.786	C2	C6	C7	102.827
C2	C6	H14	110.429	C2	C6	H16	111.903
C3	C1	H8	112.944	C3	C1	H9	113.487
C3	C5	C4	107.571	C3	C5	H13	124.786
C3	C7	C6	102.827	C3	C7	H15	110.429
C3	C7	H17	111.903	C4	C2	C6	106.144
C4	C2	H10	116.324	C4	C5	H13	127.226
C5	C3	C7	106.144	C5	C3	H11	116.324
C5	C4	H12	127.226	C6	C2	H10	114.416
C6	C7	H15	111.314	C6	C7	H17	112.931
C7	C3	H11	114.416	C7	C6	H14	111.314
C7	C6	H16	112.931	H8	C1	H9	109.638
H14	C6	H16	107.462	H15	C7	H17	107.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.374
2	C	-0.256
3	C	-0.256
4	C	-0.157
5	C	-0.157
6	C	-0.393
7	C	-0.393
8	H	0.210
9	H	0.198
10	H	0.192
11	H	0.192
12	H	0.183
13	H	0.183
14	H	0.207
15	H	0.207
16	H	0.208
17	H	0.208

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

	x	y	z	Total
	0.100	-0.254	0.000	0.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.797	-0.394	0.000
y	-0.394	-45.649	0.000
z	0.000	0.000	-42.562

Traceless
	x	y	z
x	1.309	-0.394	0.000
y	-0.394	-2.970	0.000
z	0.000	0.000	1.661

Polar
3z²-r²	3.322
x²-y²	2.852
xy	-0.394
xz	0.000
yz	0.000

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

	x	y	z
x	10.176	-0.603	0.000
y	-0.603	9.874	0.000
z	0.000	0.000	11.036

<r²> (average value of r²) Å²

<r²>	165.658
(<r²>)^1/2	12.871

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)