CCCBDB calculation results Page

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

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-269.104219
Energy at 298.15K	-269.115960
HF Energy	-269.104219
Nuclear repulsion energy	303.362185

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3133	0.01
2	A'	3409	3115	4.07
3	A'	3402	3108	3.06
4	A'	3354	3064	0.79
5	A'	3287	3003	3.40
6	A'	3283	2999	2.75
7	A'	1735	1586	0.11
8	A'	1639	1497	0.11
9	A'	1613	1473	0.16
10	A'	1416	1293	2.11
11	A'	1385	1265	0.15
12	A'	1272	1162	0.65
13	A'	1200	1096	3.09
14	A'	1155	1055	0.44
15	A'	1105	1010	1.26
16	A'	1035	945	0.65
17	A'	1009	922	0.15
18	A'	969	886	0.80
19	A'	943	861	1.91
20	A'	859	785	1.70
21	A'	807	737	2.06
22	A'	743	678	20.24
23	A'	471	430	1.41
24	A'	388	355	1.18
25	A"	3395	3101	3.18
26	A"	3394	3101	4.56
27	A"	3350	3060	5.22
28	A"	3282	2999	2.76
29	A"	1623	1483	0.06
30	A"	1445	1320	6.97
31	A"	1396	1275	0.58
32	A"	1354	1237	0.02
33	A"	1340	1224	0.46
34	A"	1313	1200	0.00
35	A"	1269	1160	0.01
36	A"	1189	1086	0.10
37	A"	1106	1010	0.41
38	A"	1024	936	0.04
39	A"	999	913	0.11
40	A"	958	875	1.33
41	A"	895	817	1.46
42	A"	838	765	0.84
43	A"	689	630	0.16
44	A"	496	453	0.13
45	A"	252	230	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35756.3 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 32666.9 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 PBEPBE/STO-3G

A	B	C
0.12787	0.11083	0.09744

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.148	0.803	0.000
C2	0.225	0.250	1.143
C3	0.225	0.250	-1.143
C4	-1.142	0.802	0.675
C5	-1.142	0.802	-0.675
C6	0.225	-1.297	0.788
C7	0.225	-1.297	-0.788
H8	1.217	1.908	0.000
H9	2.163	0.358	0.000
H10	0.515	0.479	2.188
H11	0.515	0.479	-2.188
H12	-1.976	1.047	1.354
H13	-1.976	1.047	-1.354
H14	1.138	-1.782	1.187
H15	1.138	-1.782	-1.187
H16	-0.657	-1.815	1.212
H17	-0.657	-1.815	-1.212

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5697	1.5697	2.3876	2.3876	2.4250	2.4250	1.1076	1.1087	2.3009	2.3009	3.4128	3.4128	2.8449	2.8449	3.4029	3.4029
C2	1.5697		2.2860	1.5467	2.3410	1.5865	2.4742	2.2451	2.2528	1.1087	3.3517	2.3500	3.4221	2.2283	3.2239	2.2466	3.2537
C3	1.5697	2.2860		2.3410	1.5467	2.4742	1.5865	2.2451	2.2528	3.3517	1.1087	3.4221	2.3500	3.2239	2.2283	3.2537	2.2466
C4	2.3876	1.5467	2.3410		1.3509	2.5069	2.9008	2.6918	3.4029	2.2670	3.3244	1.1021	2.2072	3.4840	3.9174	2.7149	3.2625
C5	2.3876	2.3410	1.5467	1.3509		2.9008	2.5069	2.6918	3.4029	3.3244	2.2670	2.2072	1.1021	3.9174	3.4840	3.2625	2.7149
C6	2.4250	1.5865	2.4742	2.5069	2.9008		1.5767	3.4461	2.6673	2.2793	3.4779	3.2642	3.8631	1.1084	2.2300	1.1074	2.2466
C7	2.4250	2.4742	1.5865	2.9008	2.5069	1.5767		3.4461	2.6673	3.4779	2.2793	3.8631	3.2642	2.2300	1.1084	2.2466	1.1074
H8	1.1076	2.2451	2.2451	2.6918	2.6918	3.4461	3.4461		1.8166	2.7065	2.7065	3.5728	3.5728	3.8777	3.8777	4.3409	4.3409
H9	1.1087	2.2528	2.2528	3.4029	3.4029	2.6673	2.6673	1.8166		2.7423	2.7423	4.4088	4.4088	2.6535	2.6535	3.7608	3.7608
H10	2.3009	1.1087	3.3517	2.2670	3.3244	2.2793	3.4779	2.7065	2.7423		4.3766	2.6875	4.3671	2.5499	4.1104	2.7549	4.2655
H11	2.3009	3.3517	1.1087	3.3244	2.2670	3.4779	2.2793	2.7065	2.7423	4.3766		4.3671	2.6875	4.1104	2.5499	4.2655	2.7549
H12	3.4128	2.3500	3.4221	1.1021	2.2072	3.2642	3.8631	3.5728	4.4088	2.6875	4.3671		2.7072	4.2104	4.9149	3.1546	4.0634
H13	3.4128	3.4221	2.3500	2.2072	1.1021	3.8631	3.2642	3.5728	4.4088	4.3671	2.6875	2.7072		4.9149	4.2104	4.0634	3.1546
H14	2.8449	2.2283	3.2239	3.4840	3.9174	1.1084	2.2300	3.8777	2.6535	2.5499	4.1104	4.2104	4.9149		2.3747	1.7955	2.9963
H15	2.8449	3.2239	2.2283	3.9174	3.4840	2.2300	1.1084	3.8777	2.6535	4.1104	2.5499	4.9149	4.2104	2.3747		2.9963	1.7955
H16	3.4029	2.2466	3.2537	2.7149	3.2625	1.1074	2.2466	4.3409	3.7608	2.7549	4.2655	3.1546	4.0634	1.7955	2.9963		2.4232
H17	3.4029	3.2537	2.2466	3.2625	2.7149	2.2466	1.1074	4.3409	3.7608	4.2655	2.7549	4.0634	3.1546	2.9963	1.7955	2.4232

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.014	C1	C2	C6	100.404
C1	C2	H10	117.391	C1	C3	C5	100.014
C1	C3	C7	100.404	C1	C3	H11	117.391
C2	C1	C3	93.466	C2	C1	H8	112.845
C2	C1	H9	113.391	C2	C4	C5	107.594
C2	C4	H12	124.185	C2	C6	C7	102.916
C2	C6	H14	110.294	C2	C6	H16	111.777
C3	C1	H8	112.845	C3	C1	H9	113.391
C3	C5	C4	107.594	C3	C5	H13	124.185
C3	C7	C6	102.916	C3	C7	H15	110.294
C3	C7	H17	111.777	C4	C2	C6	106.274
C4	C2	H10	116.269	C4	C5	H13	127.975
C5	C3	C7	106.274	C5	C3	H11	116.269
C5	C4	H12	127.975	C6	C2	H10	114.323
C6	C7	H15	111.098	C6	C7	H17	112.467
C7	C3	H11	114.323	C7	C6	H14	111.098
C7	C6	H16	112.467	H8	C1	H9	110.100
H14	C6	H16	108.255	H15	C7	H17	108.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.065
3	C	-0.065
4	C	-0.097
5	C	-0.097
6	C	-0.145
7	C	-0.145
8	H	0.077
9	H	0.071
10	H	0.075
11	H	0.075
12	H	0.078
13	H	0.078
14	H	0.074
15	H	0.074
16	H	0.075
17	H	0.075

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

	x	y	z	Total
	0.174	-0.254	0.000	0.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.398	-0.300	0.000
y	-0.300	-41.043	0.000
z	0.000	0.000	-39.453

Traceless
	x	y	z
x	0.850	-0.300	0.000
y	-0.300	-1.618	0.000
z	0.000	0.000	0.768

Polar
3z²-r²	1.536
x²-y²	1.646
xy	-0.300
xz	0.000
yz	0.000

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

	x	y	z
x	5.407	-0.566	0.000
y	-0.566	4.743	0.000
z	0.000	0.000	6.085

<r²> (average value of r²) Å²

<r²>	167.160
(<r²>)^1/2	12.929

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: PBEPBE/STO-3G

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: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)