CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-272.739681
Energy at 298.15K	-272.751843
HF Energy	-272.739681
Nuclear repulsion energy	306.872144

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3116	18.34
2	A'	3108	3014	18.76
3	A'	3105	3012	60.46
4	A'	3101	3008	16.66
5	A'	3053	2962	52.47
6	A'	3039	2948	38.28
7	A'	1645	1596	1.49
8	A'	1486	1441	0.61
9	A'	1463	1419	2.80
10	A'	1319	1280	0.79
11	A'	1302	1263	0.41
12	A'	1184	1148	0.21
13	A'	1139	1105	4.22
14	A'	1100	1067	0.82
15	A'	1033	1002	1.29
16	A'	973	944	0.33
17	A'	950	922	0.52
18	A'	913	885	0.51
19	A'	884	858	5.89
20	A'	814	789	0.46
21	A'	776	753	2.93
22	A'	724	702	33.68
23	A'	479	465	0.78
24	A'	380	369	1.86
25	A"	3186	3090	8.88
26	A"	3101	3008	77.31
27	A"	3087	2994	3.19
28	A"	3040	2949	26.99
29	A"	1461	1417	0.44
30	A"	1357	1316	6.50
31	A"	1296	1257	0.81
32	A"	1276	1238	0.08
33	A"	1269	1231	0.64
34	A"	1227	1191	0.26
35	A"	1185	1149	0.23
36	A"	1128	1095	0.26
37	A"	1046	1015	0.85
38	A"	958	929	0.01
39	A"	949	920	1.12
40	A"	921	894	3.17
41	A"	841	815	2.46
42	A"	801	777	1.85
43	A"	673	653	0.64
44	A"	485	470	0.16
45	A"	256	249	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33361.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 32360.1 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/cc-pVDZ

A	B	C
0.13068	0.11370	0.09987

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	0.794	0.000
C2	0.223	0.250	1.128
C3	0.223	0.250	-1.128
C4	-1.127	0.789	0.672
C5	-1.127	0.789	-0.672
C6	0.223	-1.279	0.780
C7	0.223	-1.279	-0.780
H8	1.204	1.891	0.000
H9	2.142	0.353	0.000
H10	0.511	0.479	2.163
H11	0.511	0.479	-2.163
H12	-1.967	1.013	1.333
H13	-1.967	1.013	-1.333
H14	1.128	-1.763	1.180
H15	1.128	-1.763	-1.180
H16	-0.648	-1.796	1.210
H17	-0.648	-1.796	-1.210

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5477	1.5477	2.3564	2.3564	2.3936	2.3936	1.1000	1.1028	2.2721	2.2721	3.3796	3.3796	2.8158	2.8158	3.3669	3.3669
C2	1.5477		2.2569	1.5238	2.3138	1.5675	2.4451	2.2206	2.2290	1.0982	3.3120	2.3275	3.3812	2.2075	3.1936	2.2244	3.2265
C3	1.5477	2.2569		2.3138	1.5238	2.4451	1.5675	2.2206	2.2290	3.3120	1.0982	3.3812	2.3275	3.1936	2.2075	3.2265	2.2244
C4	2.3564	1.5238	2.3138		1.3434	2.4719	2.8647	2.6643	3.3661	2.2373	3.2890	1.0916	2.1845	3.4436	3.8767	2.6837	3.2332
C5	2.3564	2.3138	1.5238	1.3434		2.8647	2.4719	2.6643	3.3661	3.2890	2.2373	2.1845	1.0916	3.8767	3.4436	3.2332	2.6837
C6	2.3936	1.5675	2.4451	2.4719	2.8647		1.5604	3.4088	2.6370	2.2545	3.4400	3.2171	3.8090	1.1019	2.2128	1.1000	2.2331
C7	2.3936	2.4451	1.5675	2.8647	2.4719	1.5604		3.4088	2.6370	3.4400	2.2545	3.8090	3.2171	2.2128	1.1019	2.2331	1.1000
H8	1.1000	2.2206	2.2206	2.6643	2.6643	3.4088	3.4088		1.8025	2.6747	2.6747	3.5493	3.5493	3.8408	3.8408	4.2997	4.2997
H9	1.1028	2.2290	2.2290	3.3661	3.3661	2.6370	2.6370	1.8025		2.7118	2.7118	4.3696	4.3696	2.6259	2.6259	3.7233	3.7233
H10	2.2721	1.0982	3.3120	2.2373	3.2890	2.2545	3.4400	2.6747	2.7118		4.3261	2.6675	4.3181	2.5240	4.0718	2.7247	4.2302
H11	2.2721	3.3120	1.0982	3.2890	2.2373	3.4400	2.2545	2.6747	2.7118	4.3261		4.3181	2.6675	4.0718	2.5240	4.2302	2.7247
H12	3.3796	2.3275	3.3812	1.0916	2.1845	3.2171	3.8090	3.5493	4.3696	2.6675	4.3181		2.6653	4.1601	4.8576	3.1054	4.0118
H13	3.3796	3.3812	2.3275	2.1845	1.0916	3.8090	3.2171	3.5493	4.3696	4.3181	2.6675	2.6653		4.8576	4.1601	4.0118	3.1054
H14	2.8158	2.2075	3.1936	3.4436	3.8767	1.1019	2.2128	3.8408	2.6259	2.5240	4.0718	4.1601	4.8576		2.3599	1.7765	2.9779
H15	2.8158	3.1936	2.2075	3.8767	3.4436	2.2128	1.1019	3.8408	2.6259	4.0718	2.5240	4.8576	4.1601	2.3599		2.9779	1.7765
H16	3.3669	2.2244	3.2265	2.6837	3.2332	1.1000	2.2331	4.2997	3.7233	2.7247	4.2302	3.1054	4.0118	1.7765	2.9779		2.4203
H17	3.3669	3.2265	2.2244	3.2332	2.6837	2.2331	1.1000	4.2997	3.7233	4.2302	2.7247	4.0118	3.1054	2.9779	1.7765	2.4203

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.201	C1	C2	C6	100.416
C1	C2	H10	117.340	C1	C3	C5	100.201
C1	C3	C7	100.416	C1	C3	H11	117.340
C2	C1	C3	93.626	C2	C1	H8	112.914
C2	C1	H9	113.420	C2	C4	C5	107.442
C2	C4	H12	124.911	C2	C6	C7	102.836
C2	C6	H14	110.358	C2	C6	H16	111.810
C3	C1	H8	112.914	C3	C1	H9	113.420
C3	C5	C4	107.442	C3	C5	H13	124.911
C3	C7	C6	102.836	C3	C7	H15	110.358
C3	C7	H17	111.810	C4	C2	C6	106.184
C4	C2	H10	116.198	C4	C5	H13	127.266
C5	C3	C7	106.184	C5	C3	H11	116.198
C5	C4	H12	127.266	C6	C2	H10	114.357
C6	C7	H15	111.271	C6	C7	H17	113.009
C7	C3	H11	114.357	C7	C6	H14	111.271
C7	C6	H16	113.009	H8	C1	H9	109.822
H14	C6	H16	107.570	H15	C7	H17	107.570

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.114
2	C	-0.062
3	C	-0.062
4	C	0.036
5	C	0.036
6	C	0.060
7	C	0.060
8	H	-0.002
9	H	-0.011
10	H	-0.048
11	H	-0.048
12	H	-0.038
13	H	-0.038
14	H	0.002
15	H	0.002
16	H	-0.001
17	H	-0.001

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

	x	y	z	Total
	0.120	-0.239	0.000	0.267
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.848	-0.338	0.000
y	-0.338	-45.141	0.000
z	0.000	0.000	-42.538

Traceless
	x	y	z
x	0.992	-0.338	0.000
y	-0.338	-2.448	0.000
z	0.000	0.000	1.457

Polar
3z²-r²	2.913
x²-y²	2.293
xy	-0.338
xz	0.000
yz	0.000

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

	x	y	z
x	10.188	-0.666	0.000
y	-0.666	9.648	0.000
z	0.000	0.000	11.054

<r²> (average value of r²) Å²

<r²>	166.094
(<r²>)^1/2	12.888

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYPultrafine/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)