CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-272.822971
Energy at 298.15K	-272.835176
HF Energy	-272.822971
Nuclear repulsion energy	308.189564

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3099	18.01
2	A'	3104	3000	12.66
3	A'	3100	2996	56.26
4	A'	3096	2992	26.71
5	A'	3054	2952	56.60
6	A'	3040	2938	41.14
7	A'	1636	1581	2.34
8	A'	1518	1467	0.69
9	A'	1494	1445	4.36
10	A'	1330	1285	0.45
11	A'	1306	1262	1.07
12	A'	1189	1149	0.20
13	A'	1148	1110	4.90
14	A'	1116	1079	1.20
15	A'	1039	1004	1.34
16	A'	973	941	0.63
17	A'	939	908	1.24
18	A'	905	875	0.84
19	A'	878	849	7.32
20	A'	822	795	0.51
21	A'	776	750	2.46
22	A'	730	706	41.37
23	A'	479	463	1.09
24	A'	382	369	2.59
25	A"	3181	3075	9.77
26	A"	3100	2996	76.59
27	A"	3082	2979	4.41
28	A"	3041	2940	27.29
29	A"	1495	1446	0.93
30	A"	1367	1322	9.94
31	A"	1302	1258	1.09
32	A"	1297	1254	0.00
33	A"	1286	1243	1.64
34	A"	1239	1197	0.46
35	A"	1185	1146	0.20
36	A"	1140	1102	0.36
37	A"	1055	1020	0.92
38	A"	967	934	0.70
39	A"	959	927	1.12
40	A"	917	886	3.05
41	A"	837	809	2.81
42	A"	799	773	1.81
43	A"	678	655	0.64
44	A"	488	472	0.16
45	A"	259	251	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33466.8 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 32349.0 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 B3LYP/cc-pVTZ

A	B	C
0.13171	0.11450	0.10063

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	0.790	0.000
C2	0.221	0.250	1.125
C3	0.221	0.250	-1.125
C4	-1.123	0.788	0.667
C5	-1.123	0.788	-0.667
C6	0.221	-1.276	0.778
C7	0.221	-1.276	-0.778
H8	1.203	1.877	0.000
H9	2.129	0.351	0.000
H10	0.507	0.477	2.150
H11	0.507	0.477	-2.150
H12	-1.955	1.007	1.321
H13	-1.955	1.007	-1.321
H14	1.118	-1.755	1.173
H15	1.118	-1.755	-1.173
H16	-0.641	-1.788	1.202
H17	-0.641	-1.788	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5440	1.5440	2.3491	2.3491	2.3874	2.3874	1.0892	1.0918	2.2599	2.2599	3.3625	3.3625	2.8029	2.8029	3.3509	3.3509
C2	1.5440		2.2510	1.5185	2.3041	1.5647	2.4398	2.2086	2.2174	1.0873	3.2955	2.3125	3.3606	2.1969	3.1795	2.2144	3.2116
C3	1.5440	2.2510		2.3041	1.5185	2.4398	1.5647	2.2086	2.2174	3.2955	1.0873	3.3606	2.3125	3.1795	2.1969	3.2116	2.2144
C4	2.3491	1.5185	2.3041		1.3340	2.4650	2.8554	2.6536	3.3483	2.2250	3.2690	1.0808	2.1661	3.4267	3.8566	2.6744	3.2186
C5	2.3491	2.3041	1.5185	1.3340		2.8554	2.4650	2.6536	3.3483	3.2690	2.2250	2.1661	1.0808	3.8566	3.4267	3.2186	2.6744
C6	2.3874	1.5647	2.4398	2.4650	2.8554		1.5569	3.3926	2.6254	2.2438	3.4247	3.2003	3.7887	1.0908	2.2008	1.0888	2.2199
C7	2.3874	2.4398	1.5647	2.8554	2.4650	1.5569		3.3926	2.6254	3.4247	2.2438	3.7887	3.2003	2.2008	1.0908	2.2199	1.0888
H8	1.0892	2.2086	2.2086	2.6536	2.6536	3.3926	3.3926		1.7850	2.6581	2.6581	3.5319	3.5319	3.8179	3.8179	4.2754	4.2754
H9	1.0918	2.2174	2.2174	3.3483	3.3483	2.6254	2.6254	1.7850		2.6961	2.6961	4.3423	4.3423	2.6145	2.6145	3.7007	3.7007
H10	2.2599	1.0873	3.2955	2.2250	3.2690	2.2438	3.4247	2.6581	2.6961		4.2994	2.6513	4.2879	2.5118	4.0496	2.7107	4.2051
H11	2.2599	3.2955	1.0873	3.2690	2.2250	3.4247	2.2438	2.6581	2.6961	4.2994		4.2879	2.6513	4.0496	2.5118	4.2051	2.7107
H12	3.3625	2.3125	3.3606	1.0808	2.1661	3.2003	3.7887	3.5319	4.3423	2.6513	4.2879		2.6415	4.1345	4.8263	3.0910	3.9879
H13	3.3625	3.3606	2.3125	2.1661	1.0808	3.7887	3.2003	3.5319	4.3423	4.2879	2.6513	2.6415		4.8263	4.1345	3.9879	3.0910
H14	2.8029	2.1969	3.1795	3.4267	3.8566	1.0908	2.2008	3.8179	2.6145	2.5118	4.0496	4.1345	4.8263		2.3469	1.7596	2.9559
H15	2.8029	3.1795	2.1969	3.8566	3.4267	2.2008	1.0908	3.8179	2.6145	4.0496	2.5118	4.8263	4.1345	2.3469		2.9559	1.7596
H16	3.3509	2.2144	3.2116	2.6744	3.2186	1.0888	2.2199	4.2754	3.7007	2.7107	4.2051	3.0910	3.9879	1.7596	2.9559		2.4037
H17	3.3509	3.2116	2.2144	3.2186	2.6744	2.2199	1.0888	4.2754	3.7007	4.2051	2.7107	3.9879	3.0910	2.9559	1.7596	2.4037

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.180	C1	C2	C6	100.346
C1	C2	H10	117.322	C1	C3	C5	100.180
C1	C3	C7	100.346	C1	C3	H11	117.322
C2	C1	C3	93.599	C2	C1	H8	112.882
C2	C1	H9	113.442	C2	C4	C5	107.573
C2	C4	H12	124.811	C2	C6	C7	102.815
C2	C6	H14	110.372	C2	C6	H16	111.881
C3	C1	H8	112.882	C3	C1	H9	113.442
C3	C5	C4	107.573	C3	C5	H13	124.811
C3	C7	C6	102.815	C3	C7	H15	110.372
C3	C7	H17	111.881	C4	C2	C6	106.155
C4	C2	H10	116.293	C4	C5	H13	127.218
C5	C3	C7	106.155	C5	C3	H11	116.293
C5	C4	H12	127.218	C6	C2	H10	114.374
C6	C7	H15	111.230	C6	C7	H17	112.886
C7	C3	H11	114.374	C7	C6	H14	111.230
C7	C6	H16	112.886	H8	C1	H9	109.858
H14	C6	H16	107.665	H15	C7	H17	107.665

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	C	0.006
3	C	0.006
4	C	-0.178
5	C	-0.178
6	C	-0.181
7	C	-0.181
8	H	0.079
9	H	0.074
10	H	0.070
11	H	0.070
12	H	0.112
13	H	0.112
14	H	0.091
15	H	0.091
16	H	0.083
17	H	0.083

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

	x	y	z	Total
	0.166	-0.272	0.000	0.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.986	-0.296	0.000
y	-0.296	-45.553	0.000
z	0.000	0.000	-42.600

Traceless
	x	y	z
x	1.091	-0.296	0.000
y	-0.296	-2.760	0.000
z	0.000	0.000	1.669

Polar
3z²-r²	3.338
x²-y²	2.567
xy	-0.296
xz	0.000
yz	0.000

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

	x	y	z
x	10.648	-0.587	0.000
y	-0.587	10.517	0.000
z	0.000	0.000	11.514

<r²> (average value of r²) Å²

<r²>	165.065
(<r²>)^1/2	12.848

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYP/cc-pVTZ

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: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)