CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²A₂
1	2	no	CS	²A^"

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-270.801241
Energy at 298.15K	-270.807295
HF Energy	-270.801241
Nuclear repulsion energy	257.843687

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3085	2.57
2	A₁	3120	3076	36.54
3	A₁	3101	3058	26.36
4	A₁	3077	3034	6.65
5	A₁	1613	1590	1.48
6	A₁	1570	1548	14.33
7	A₁	1450	1429	5.98
8	A₁	1264	1246	0.80
9	A₁	1221	1204	2.43
10	A₁	948	935	2.15
11	A₁	898	886	0.70
12	A₁	835	823	0.18
13	A₁	413	407	0.22
14	A₂	977	964	0.00
15	A₂	961	948	0.00
16	A₂	744	734	0.00
17	A₂	549	541	0.00
18	A₂	276	272	0.00
19	B₁	956	942	0.31
20	B₁	821	809	0.00
21	B₁	738	727	0.75
22	B₁	634	626	64.19
23	B₁	496	489	35.17
24	B₁	143	141	0.00
25	B₂	3120	3077	56.18
26	B₂	3083	3040	3.56
27	B₂	3077	3034	11.40
28	B₂	1519	1497	6.73
29	B₂	1454	1434	1.06
30	B₂	1390	1371	0.00
31	B₂	1281	1263	0.10
32	B₂	1168	1151	2.47
33	B₂	952	939	6.78
34	B₂	893	880	1.17
35	B₂	439	433	0.19
36	B₂	93	92	23.85

Unscaled Zero Point Vibrational Energy (zpe) 24201.2 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 23862.4 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 B97D3/cc-pVTZ

A	B	C
0.12402	0.12395	0.06199

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.625
C2	1.266	0.997
C3	-1.266	0.997
C4	1.588	-0.342
C5	-1.588	-0.342
C6	0.681	-1.468
C7	-0.681	-1.468
H8	0.000	2.711
H9	2.116	1.681
H10	-2.116	1.681
H11	2.646	-0.591
H12	-2.646	-0.591
H13	1.162	-2.445
H14	-1.162	-2.445

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4134	1.4134	2.5284	2.5284	3.1668	3.1668	1.0862	2.1167	2.1167	3.4514	3.4514	4.2322	4.2322
C2	1.4134		2.5328	1.3778	3.1533	2.5337	3.1414	2.1309	1.0902	3.4507	2.1040	4.2226	3.4437	4.2123
C3	1.4134	2.5328		3.1533	1.3778	3.1414	2.5337	2.1309	3.4507	1.0902	4.2226	2.1040	4.2123	3.4437
C4	2.5284	1.3778	3.1533		3.1763	1.4456	2.5327	3.4418	2.0906	4.2205	1.0867	4.2415	2.1452	3.4614
C5	2.5284	3.1533	1.3778	3.1763		2.5327	1.4456	3.4418	4.2205	2.0906	4.2415	1.0867	3.4614	2.1452
C6	3.1668	2.5337	3.1414	1.4456	2.5327		1.3617	4.2340	3.4600	4.2112	2.1519	3.4404	1.0888	2.0854
C7	3.1668	3.1414	2.5337	2.5327	1.4456	1.3617		4.2340	4.2112	3.4600	3.4404	2.1519	2.0854	1.0888
H8	1.0862	2.1309	2.1309	3.4418	3.4418	4.2340	4.2340		2.3536	2.3536	4.2316	4.2316	5.2851	5.2851
H9	2.1167	1.0902	3.4507	2.0906	4.2205	3.4600	4.2112	2.3536		4.2319	2.3327	5.2761	4.2342	5.2688
H10	2.1167	3.4507	1.0902	4.2205	2.0906	4.2112	3.4600	2.3536	4.2319		5.2761	2.3327	5.2688	4.2342
H11	3.4514	2.1040	4.2226	1.0867	4.2415	2.1519	3.4404	4.2316	2.3327	5.2761		5.2920	2.3747	4.2348
H12	3.4514	4.2226	2.1040	4.2415	1.0867	3.4404	2.1519	4.2316	5.2761	2.3327	5.2920		4.2348	2.3747
H13	4.2322	3.4437	4.2123	2.1452	3.4614	1.0888	2.0854	5.2851	4.2342	5.2688	2.3747	4.2348		2.3232
H14	4.2322	4.2123	3.4437	3.4614	2.1452	2.0854	1.0888	5.2851	5.2688	4.2342	4.2348	2.3747	2.3232

picture of cycloheptatrienyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	26.362	C1	C2	H9	114.832
C1	C7	C6	77.585	C1	C7	H14	166.212
C2	C1	C7	76.053	C2	C1	H8	116.362
C2	C3	C4	25.142	C2	C3	H10	141.194
C3	C2	H9	141.194	C3	C4	C5	25.142
C3	C4	H11	168.090	C4	C3	H10	166.336
C4	C5	C6	26.381	C4	C5	H12	166.768
C5	C4	H11	166.768	C5	C6	C7	26.381
C5	C6	H13	142.584	C6	C5	H12	140.387
C6	C7	H14	116.203	C7	C1	H8	167.585
C7	C6	H13	116.203

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.157
2	C	-0.043
3	C	-0.043
4	C	-0.133
5	C	-0.133
6	C	-0.081
7	C	-0.081
8	H	0.095
9	H	0.097
10	H	0.097
11	H	0.095
12	H	0.095
13	H	0.096
14	H	0.096

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

	x	y	z	Total
	0.000	0.000	-0.062	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.858	0.000	0.000
y	0.000	-37.509	0.000
z	0.000	0.000	-37.504

Traceless
	x	y	z
x	-8.351	0.000	0.000
y	0.000	4.172	0.000
z	0.000	0.000	4.179

Polar
3z²-r²	8.358
x²-y²	-8.349
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	5.850	0.000	0.000
y	0.000	14.858	0.000
z	0.000	0.000	14.831

<r²> (average value of r²) Å²

<r²>	186.584
(<r²>)^1/2	13.660

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-270.801226
Energy at 298.15K
HF Energy	-270.801226
Nuclear repulsion energy	257.841304

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3086	5.08
2	A'	3122	3078	41.72
3	A'	3117	3074	53.16
4	A'	3103	3059	22.62
5	A'	3085	3042	3.17
6	A'	3079	3036	7.46
7	A'	3077	3033	9.88
8	A'	1604	1581	6.79
9	A'	1581	1559	5.83
10	A'	1513	1491	10.74
11	A'	1457	1437	2.05
12	A'	1447	1427	4.34
13	A'	1389	1370	0.00
14	A'	1281	1263	0.10
15	A'	1263	1246	0.86
16	A'	1221	1204	2.05
17	A'	1167	1151	3.09
18	A'	957	944	5.68
19	A'	943	930	2.87
20	A'	898	886	0.65
21	A'	893	880	1.24
22	A'	835	823	0.18
23	A'	439	433	0.19
24	A'	412	406	0.24
25	A'	117i	115i	23.85
26	A"	977	963	0.00
27	A"	961	947	0.00
28	A"	954	941	0.29
29	A"	820	808	0.00
30	A"	744	734	0.57
31	A"	736	725	0.07
32	A"	634	625	63.95
33	A"	549	541	0.00
34	A"	496	489	35.60
35	A"	276	272	0.00
36	A"	142	140	0.00

Unscaled Zero Point Vibrational Energy (zpe) 24090.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 23753.6 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 B97D3/cc-pVTZ

A	B	C
0.12399	0.12397	0.06199

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	-1.611
C2	-1.261	-1.025
C3	1.266	-1.019
C4	-1.571	0.376
C5	1.569	0.377
C6	-0.727	1.449
C7	0.723	1.452
H8	0.002	-2.702
H9	-2.112	-1.700
H10	2.118	-1.692
H11	-2.635	0.610
H12	2.633	0.614
H13	-1.193	2.432
H14	1.186	2.436

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3906	1.3981	2.5335	2.5332	3.1454	3.1477	1.0903	2.1141	2.1200	3.4463	3.4475	4.2156	4.2177
C2	1.3906		2.5273	1.4352	3.1586	2.5309	3.1738	2.0991	1.0864	3.4447	2.1357	4.2248	3.4576	4.2389
C3	1.3981	2.5273		3.1618	1.4285	3.1721	2.5301	2.1048	3.4465	1.0862	4.2276	2.1294	4.2374	3.4559
C4	2.5335	1.4352	3.1618		3.1404	1.3649	2.5338	3.4566	2.1456	4.2298	1.0893	4.2106	2.0901	3.4417
C5	2.5332	3.1586	1.4285	3.1404		2.5341	1.3683	3.4547	4.2271	2.1411	4.2107	1.0896	3.4427	2.0944
C6	3.1454	2.5309	3.1721	1.3649	2.5341		1.4499	4.2140	3.4401	4.2384	2.0843	3.4619	1.0879	2.1528
C7	3.1477	3.1738	2.5301	2.5338	1.3683	1.4499		4.2159	4.2396	3.4403	3.4619	2.0856	2.1519	1.0875
H8	1.0903	2.0991	2.1048	3.4566	3.4547	4.2140	4.2159		2.3396	2.3447	4.2333	4.2327	5.2708	5.2724
H9	2.1141	1.0864	3.4465	2.1456	4.2271	3.4401	4.2396	2.3396		4.2307	2.3683	5.2793	4.2329	5.2902
H10	2.1200	3.4447	1.0862	4.2298	2.1411	4.2384	3.4403	2.3447	4.2307		5.2816	2.3633	5.2891	4.2325
H11	3.4463	2.1357	4.2276	1.0893	4.2107	2.0843	3.4619	4.2333	2.3683	5.2816		5.2678	2.3235	4.2351
H12	3.4475	4.2248	2.1294	4.2106	1.0896	3.4619	2.0856	4.2327	5.2793	2.3633	5.2678		4.2356	2.3264
H13	4.2156	3.4576	4.2374	2.0901	3.4427	1.0879	2.1519	5.2708	4.2329	5.2891	2.3235	4.2356		2.3791
H14	4.2177	4.2389	3.4559	3.4417	2.0944	2.1528	1.0875	5.2724	5.2902	4.2325	4.2351	2.3264	2.3791

picture of cycloheptatrienyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	25.079	C1	C2	H9	116.651
C1	C7	C6	76.589	C1	C7	H14	168.067
C2	C1	C7	78.339	C2	C1	H8	115.051
C2	C3	C4	26.323	C2	C3	H10	141.536
C3	C2	H9	141.730	C3	C4	C5	26.199
C3	C4	H11	166.207	C4	C3	H10	167.859
C4	C5	C6	25.036	C4	C5	H12	167.445
C5	C4	H11	167.595	C5	C6	C7	25.153
C5	C6	H13	140.383	C6	C5	H12	142.409
C6	C7	H14	115.344	C7	C1	H8	166.610
C7	C6	H13	115.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.039
2	C	-0.147
3	C	-0.152
4	C	-0.063
5	C	-0.055
6	C	-0.102
7	C	-0.113
8	H	0.098
9	H	0.095
10	H	0.095
11	H	0.097
12	H	0.097
13	H	0.095
14	H	0.095

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

	x	y	z	Total
	-0.011	0.062	0.000	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.500	-0.003	0.000
y	-0.003	-37.512	0.000
z	0.000	0.000	-45.858

Traceless
	x	y	z
x	4.185	-0.003	0.000
y	-0.003	4.167	0.000
z	0.000	0.000	-8.352

Polar
3z²-r²	-16.704
x²-y²	0.012
xy	-0.003
xz	0.000
yz	0.000

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

	x	y	z
x	14.841	0.003	0.000
y	0.003	14.849	0.000
z	0.000	0.000	5.849

<r²> (average value of r²) Å²

<r²>	186.587
(<r²>)^1/2	13.660

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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All results from a given calculation for C7H7 (cycloheptatrienyl radical)

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)