CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-272.727399
Energy at 298.15K	-272.739550
HF Energy	-272.727399
Nuclear repulsion energy	307.195389

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3089	24.05
2	A'	3121	2990	24.12
3	A'	3119	2988	63.22
4	A'	3115	2984	16.52
5	A'	3070	2941	55.53
6	A'	3056	2928	37.41
7	A'	1658	1588	1.22
8	A'	1543	1478	0.28
9	A'	1520	1456	1.59
10	A'	1347	1291	1.01
11	A'	1324	1269	0.27
12	A'	1206	1155	0.28
13	A'	1160	1111	4.31
14	A'	1124	1077	0.75
15	A'	1050	1006	1.18
16	A'	981	940	0.34
17	A'	952	912	0.66
18	A'	916	877	0.68
19	A'	887	850	5.39
20	A'	826	792	0.38
21	A'	778	745	2.40
22	A'	730	699	34.30
23	A'	481	461	0.74
24	A'	381	365	1.79
25	A"	3200	3065	11.55
26	A"	3115	2984	81.05
27	A"	3102	2972	4.21
28	A"	3057	2928	27.13
29	A"	1520	1456	0.28
30	A"	1382	1324	6.42
31	A"	1319	1264	0.90
32	A"	1304	1249	0.00
33	A"	1296	1242	0.50
34	A"	1251	1198	0.40
35	A"	1201	1151	0.20
36	A"	1150	1101	0.30
37	A"	1062	1017	1.00
38	A"	968	928	0.01
39	A"	950	911	0.92
40	A"	925	886	3.82
41	A"	843	807	1.96
42	A"	803	769	1.62
43	A"	677	648	0.58
44	A"	486	466	0.19
45	A"	257	247	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33717.4 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 32301.3 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 B3LYPultrafine/6-31G*

A	B	C
0.13096	0.11381	0.09995

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	0.792	0.000
C2	0.222	0.250	1.128
C3	0.222	0.250	-1.128
C4	-1.126	0.792	0.670
C5	-1.126	0.792	-0.670
C6	0.222	-1.279	0.781
C7	0.222	-1.279	-0.781
H8	1.207	1.883	0.000
H9	2.137	0.351	0.000
H10	0.510	0.478	2.158
H11	0.510	0.478	-2.158
H12	-1.960	1.012	1.329
H13	-1.960	1.012	-1.329
H14	1.122	-1.762	1.178
H15	1.122	-1.762	-1.178
H16	-0.645	-1.795	1.207
H17	-0.645	-1.795	-1.207

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5476	1.5476	2.3548	2.3548	2.3931	2.3931	1.0945	1.0974	2.2671	2.2671	3.3728	3.3728	2.8119	2.8119	3.3615	3.3615
C2	1.5476		2.2567	1.5227	2.3116	1.5683	2.4461	2.2166	2.2255	1.0930	3.3065	2.3198	3.3734	2.2048	3.1900	2.2218	3.2222
C3	1.5476	2.2567		2.3116	1.5227	2.4461	1.5683	2.2166	2.2255	3.3065	1.0930	3.3734	2.3198	3.1900	2.2048	3.2222	2.2218
C4	2.3548	1.5227	2.3116		1.3404	2.4732	2.8653	2.6614	3.3598	2.2332	3.2819	1.0858	2.1775	3.4398	3.8715	2.6849	3.2317
C5	2.3548	2.3116	1.5227	1.3404		2.8653	2.4732	2.6614	3.3598	3.2819	2.2332	2.1775	1.0858	3.8715	3.4398	3.2317	2.6849
C6	2.3931	1.5683	2.4461	2.4732	2.8653		1.5615	3.4036	2.6340	2.2509	3.4358	3.2111	3.8028	1.0962	2.2089	1.0941	2.2284
C7	2.3931	2.4461	1.5683	2.8653	2.4732	1.5615		3.4036	2.6340	3.4358	2.2509	3.8028	3.2111	2.2089	1.0962	2.2284	1.0941
H8	1.0945	2.2166	2.2166	2.6614	2.6614	3.4036	3.4036		1.7921	2.6677	2.6677	3.5438	3.5438	3.8318	3.8318	4.2911	4.2911
H9	1.0974	2.2255	2.2255	3.3598	3.3598	2.6340	2.6340	1.7921		2.7051	2.7051	4.3578	4.3578	2.6235	2.6235	3.7147	3.7147
H10	2.2671	1.0930	3.3065	2.2332	3.2819	2.2509	3.4358	2.6677	2.7051		4.3151	2.6600	4.3064	2.5202	4.0638	2.7206	4.2209
H11	2.2671	3.3065	1.0930	3.2819	2.2332	3.4358	2.2509	2.6677	2.7051	4.3151		4.3064	2.6600	4.0638	2.5202	4.2209	2.7206
H12	3.3728	2.3198	3.3734	1.0858	2.1775	3.2111	3.8028	3.5438	4.3578	2.6600	4.3064		2.6578	4.1497	4.8456	3.1021	4.0047
H13	3.3728	3.3734	2.3198	2.1775	1.0858	3.8028	3.2111	3.5438	4.3578	4.3064	2.6600	2.6578		4.8456	4.1497	4.0047	3.1021
H14	2.8119	2.2048	3.1900	3.4398	3.8715	1.0962	2.2089	3.8318	2.6235	2.5202	4.0638	4.1497	4.8456		2.3552	1.7674	2.9678
H15	2.8119	3.1900	2.2048	3.8715	3.4398	2.2089	1.0962	3.8318	2.6235	4.0638	2.5202	4.8456	4.1497	2.3552		2.9678	1.7674
H16	3.3615	2.2218	3.2222	2.6849	3.2317	1.0941	2.2284	4.2911	3.7147	2.7206	4.2209	3.1021	4.0047	1.7674	2.9678		2.4134
H17	3.3615	3.2222	2.2218	3.2317	2.6849	2.2284	1.0941	4.2911	3.7147	4.2209	2.7206	4.0047	3.1021	2.9678	1.7674	2.4134

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.163	C1	C2	C6	100.351
C1	C2	H10	117.271	C1	C3	C5	100.163
C1	C3	C7	100.351	C1	C3	H11	117.271
C2	C1	C3	93.622	C2	C1	H8	112.935
C2	C1	H9	113.477	C2	C4	C5	107.512
C2	C4	H12	124.731	C2	C6	C7	102.806
C2	C6	H14	110.426	C2	C6	H16	111.898
C3	C1	H8	112.935	C3	C1	H9	113.477
C3	C5	C4	107.512	C3	C5	H13	124.731
C3	C7	C6	102.806	C3	C7	H15	110.426
C3	C7	H17	111.898	C4	C2	C6	106.278
C4	C2	H10	116.288	C4	C5	H13	127.348
C5	C3	C7	106.278	C5	C3	H11	116.288
C5	C4	H12	127.348	C6	C2	H10	114.335
C6	C7	H15	111.224	C6	C7	H17	112.912
C7	C3	H11	114.335	C7	C6	H14	111.224
C7	C6	H16	112.912	H8	C1	H9	109.695
H14	C6	H16	107.590	H15	C7	H17	107.590

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.257
2	C	-0.146
3	C	-0.146
4	C	-0.105
5	C	-0.105
6	C	-0.263
7	C	-0.263
8	H	0.139
9	H	0.125
10	H	0.116
11	H	0.116
12	H	0.123
13	H	0.123
14	H	0.134
15	H	0.134
16	H	0.137
17	H	0.137

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

	x	y	z	Total
	0.059	-0.226	0.000	0.233
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.120	-0.366	0.000
y	-0.366	-44.499	0.000
z	0.000	0.000	-41.918

Traceless
	x	y	z
x	1.089	-0.366	0.000
y	-0.366	-2.480	0.000
z	0.000	0.000	1.391

Polar
3z²-r²	2.782
x²-y²	2.379
xy	-0.366
xz	0.000
yz	0.000

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

	x	y	z
x	9.590	-0.681	0.000
y	-0.681	8.925	0.000
z	0.000	0.000	10.399

<r²> (average value of r²) Å²

<r²>	165.420
(<r²>)^1/2	12.862

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)