CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-272.825110
Energy at 298.15K	-272.837309
HF Energy	-272.825110
Nuclear repulsion energy	308.190046

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3099	16.35
2	A'	3102	3001	12.40
3	A'	3098	2998	54.90
4	A'	3093	2993	26.11
5	A'	3051	2952	56.55
6	A'	3037	2939	40.47
7	A'	1631	1578	4.13
8	A'	1516	1467	0.68
9	A'	1495	1446	4.67
10	A'	1329	1285	0.46
11	A'	1306	1263	1.19
12	A'	1188	1149	0.19
13	A'	1147	1110	5.13
14	A'	1114	1078	1.26
15	A'	1038	1004	1.34
16	A'	973	941	0.70
17	A'	939	908	1.24
18	A'	906	876	0.87
19	A'	878	850	7.86
20	A'	820	793	0.47
21	A'	775	750	2.61
22	A'	729	705	43.95
23	A'	479	463	1.30
24	A'	381	369	2.89
25	A"	3179	3076	9.57
26	A"	3097	2996	75.31
27	A"	3079	2979	4.44
28	A"	3039	2940	27.03
29	A"	1495	1446	1.04
30	A"	1365	1321	10.12
31	A"	1301	1259	1.14
32	A"	1296	1254	0.00
33	A"	1284	1242	1.82
34	A"	1238	1198	0.48
35	A"	1184	1145	0.20
36	A"	1139	1102	0.35
37	A"	1055	1020	0.89
38	A"	966	934	0.80
39	A"	958	927	1.02
40	A"	917	887	2.98
41	A"	836	809	2.84
42	A"	799	773	1.83
43	A"	677	655	0.67
44	A"	487	471	0.14
45	A"	259	251	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33438.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 32351.4 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/aug-cc-pVTZ

A	B	C
0.13169	0.11452	0.10063

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

Geometric Data calculated at B3LYPultrafine/aug-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	1.126
C3	0.221	0.250	-1.126
C4	-1.123	0.787	0.667
C5	-1.123	0.787	-0.667
C6	0.221	-1.275	0.779
C7	0.221	-1.275	-0.779
H8	1.205	1.877	0.000
H9	2.128	0.349	0.000
H10	0.507	0.478	2.150
H11	0.507	0.478	-2.150
H12	-1.956	1.007	1.320
H13	-1.956	1.007	-1.320
H14	1.118	-1.754	1.173
H15	1.118	-1.754	-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	2.3494	2.3494	2.3871	2.3871	1.0891	1.0917	2.2599	2.2599	3.3629	3.3629	2.8019	2.8019	3.3506	3.3506
C2	1.5440		2.2512	1.5182	2.3041	1.5648	2.4402	2.2089	2.2169	1.0872	3.2956	2.3125	3.3605	2.1967	3.1794	2.2144	3.2119
C3	1.5440	2.2512		2.3041	1.5182	2.4402	1.5648	2.2089	2.2169	3.2956	1.0872	3.3605	2.3125	3.1794	2.1967	3.2119	2.2144
C4	2.3494	1.5182	2.3041		1.3345	2.4645	2.8552	2.6552	3.3479	2.2246	3.2690	1.0808	2.1662	3.4261	3.8561	2.6738	3.2184
C5	2.3494	2.3041	1.5182	1.3345		2.8552	2.4645	2.6552	3.3479	3.2690	2.2246	2.1662	1.0808	3.8561	3.4261	3.2184	2.6738
C6	2.3871	1.5648	2.4402	2.4645	2.8552		1.5573	3.3926	2.6237	2.2440	3.4251	3.1999	3.7884	1.0907	2.2010	1.0887	2.2203
C7	2.3871	2.4402	1.5648	2.8552	2.4645	1.5573		3.3926	2.6237	3.4251	2.2440	3.7884	3.1999	2.2010	1.0907	2.2203	1.0887
H8	1.0891	2.2089	2.2089	2.6552	2.6552	3.3926	3.3926		1.7850	2.6580	2.6580	3.5339	3.5339	3.8167	3.8167	4.2756	4.2756
H9	1.0917	2.2169	2.2169	3.3479	3.3479	2.6237	2.6237	1.7850		2.6959	2.6959	4.3422	4.3422	2.6119	2.6119	3.6989	3.6989
H10	2.2599	1.0872	3.2956	2.2246	3.2690	2.2440	3.4251	2.6580	2.6959		4.2994	2.6513	4.2876	2.5119	4.0496	2.7108	4.2055
H11	2.2599	3.2956	1.0872	3.2690	2.2246	3.4251	2.2440	2.6580	2.6959	4.2994		4.2876	2.6513	4.0496	2.5119	4.2055	2.7108
H12	3.3629	2.3125	3.3605	1.0808	2.1662	3.1999	3.7884	3.5339	4.3422	2.6513	4.2876		2.6409	4.1342	4.8259	3.0904	3.9876
H13	3.3629	3.3605	2.3125	2.1662	1.0808	3.7884	3.1999	3.5339	4.3422	4.2876	2.6513	2.6409		4.8259	4.1342	3.9876	3.0904
H14	2.8019	2.1967	3.1794	3.4261	3.8561	1.0907	2.2010	3.8167	2.6119	2.5119	4.0496	4.1342	4.8259		2.3468	1.7598	2.9563
H15	2.8019	3.1794	2.1967	3.8561	3.4261	2.2010	1.0907	3.8167	2.6119	4.0496	2.5119	4.8259	4.1342	2.3468		2.9563	1.7598
H16	3.3506	2.2144	3.2119	2.6738	3.2184	1.0887	2.2203	4.2756	3.6989	2.7108	4.2055	3.0904	3.9876	1.7598	2.9563		2.4044
H17	3.3506	3.2119	2.2144	3.2184	2.6738	2.2203	1.0887	4.2756	3.6989	4.2055	2.7108	3.9876	3.0904	2.9563	1.7598	2.4044

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.209	C1	C2	C6	100.322
C1	C2	H10	117.326	C1	C3	C5	100.209
C1	C3	C7	100.322	C1	C3	H11	117.326
C2	C1	C3	93.613	C2	C1	H8	112.911
C2	C1	H9	113.402	C2	C4	C5	107.574
C2	C4	H12	124.842	C2	C6	C7	102.812
C2	C6	H14	110.349	C2	C6	H16	111.875
C3	C1	H8	112.911	C3	C1	H9	113.402
C3	C5	C4	107.574	C3	C5	H13	124.842
C3	C7	C6	102.812	C3	C7	H15	110.349
C3	C7	H17	111.875	C4	C2	C6	106.133
C4	C2	H10	116.288	C4	C5	H13	127.187
C5	C3	C7	106.133	C5	C3	H11	116.288
C5	C4	H12	127.187	C6	C2	H10	114.388
C6	C7	H15	111.218	C6	C7	H17	112.897
C7	C3	H11	114.388	C7	C6	H14	111.218
C7	C6	H16	112.897	H8	C1	H9	109.866
H14	C6	H16	107.695	H15	C7	H17	107.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.521
2	C	-0.076
3	C	-0.076
4	C	-0.646
5	C	-0.646
6	C	-0.398
7	C	-0.398
8	H	0.205
9	H	0.193
10	H	0.344
11	H	0.344
12	H	0.481
13	H	0.481
14	H	0.118
15	H	0.118
16	H	0.238
17	H	0.238

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

	x	y	z	Total
	0.217	-0.302	0.000	0.372
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.172	-0.246	0.000
y	-0.246	-45.792	0.000
z	0.000	0.000	-42.683

Traceless
	x	y	z
x	1.066	-0.246	0.000
y	-0.246	-2.865	0.000
z	0.000	0.000	1.799

Polar
3z²-r²	3.598
x²-y²	2.620
xy	-0.246
xz	0.000
yz	0.000

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

	x	y	z
x	11.132	-0.555	0.000
y	-0.555	11.280	0.000
z	0.000	0.000	11.927

<r²> (average value of r²) Å²

<r²>	165.164
(<r²>)^1/2	12.852

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)