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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-270.880184
Energy at 298.15K
HF Energy	-270.880184
Nuclear repulsion energy	259.174869

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3071	2.76
2	A₁	3203	3064	33.99
3	A₁	3187	3049	7.77
4	A₁	3162	3025	3.28
5	A₁	1685	1612	0.84
6	A₁	1618	1547	15.10
7	A₁	1486	1421	5.54
8	A₁	1307	1251	0.37
9	A₁	1257	1203	3.14
10	A₁	975	932	3.02
11	A₁	922	882	1.07
12	A₁	854	817	0.25
13	A₁	421	402	0.29
14	A₂	1034	989	0.00
15	A₂	1001	958	0.00
16	A₂	772	738	0.00
17	A₂	562	537	0.00
18	A₂	289	277	0.00
19	B₁	1004	960	0.01
20	B₁	851	814	0.00
21	B₁	762	729	1.02
22	B₁	640	613	86.28
23	B₁	515	492	33.11
24	B₁	131	125	0.00
25	B₂	3197	3058	40.63
26	B₂	3173	3035	2.24
27	B₂	3164	3026	4.30
28	B₂	1569	1501	4.98
29	B₂	1497	1432	2.01
30	B₂	1422	1361	0.10
31	B₂	1316	1259	0.31
32	B₂	1199	1147	1.81
33	B₂	979	936	6.53
34	B₂	908	869	1.42
35	B₂	447	427	0.25
36	B₂	152i	146i	27.40

Unscaled Zero Point Vibrational Energy (zpe) 24781.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 23706.1 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.12528	0.12526	0.06263

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.613
C2	1.261	0.991
C3	-1.261	0.991
C4	1.581	-0.338
C5	-1.581	-0.338
C6	0.675	-1.461
C7	-0.675	-1.461
H8	0.000	2.695
H9	2.107	1.669
H10	-2.107	1.669
H11	2.635	-0.580
H12	-2.635	-0.580
H13	1.154	-2.432
H14	-1.154	-2.432

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4065	1.4065	2.5114	2.5114	3.1472	3.1472	1.0817	2.1075	2.1075	3.4290	3.4290	4.2073	4.2073
C2	1.4065		2.5222	1.3663	3.1374	2.5205	3.1233	2.1203	1.0844	3.4356	2.0873	4.2013	3.4247	4.1893
C3	1.4065	2.5222		3.1374	1.3663	3.1233	2.5205	2.1203	3.4356	1.0844	4.2013	2.0873	4.1893	3.4247
C4	2.5114	1.3663	3.1374		3.1626	1.4434	2.5199	3.4202	2.0747	4.1988	1.0817	4.2238	2.1379	3.4454
C5	2.5114	3.1374	1.3663	3.1626		2.5199	1.4434	3.4202	4.1988	2.0747	4.2238	1.0817	3.4454	2.1379
C6	3.1472	2.5205	3.1233	1.4434	2.5199		1.3490	4.2101	3.4422	4.1872	2.1495	3.4251	1.0837	2.0708
C7	3.1472	3.1233	2.5205	2.5199	1.4434	1.3490		4.2101	4.1872	3.4422	3.4251	2.1495	2.0708	1.0837
H8	1.0817	2.1203	2.1203	3.4202	3.4202	4.2101	4.2101		2.3432	2.3432	4.2040	4.2040	5.2558	5.2558
H9	2.1075	1.0844	3.4356	2.0747	4.1988	3.4422	4.1872	2.3432		4.2135	2.3110	5.2488	4.2110	5.2400
H10	2.1075	3.4356	1.0844	4.1988	2.0747	4.1872	3.4422	2.3432	4.2135		5.2488	2.3110	5.2400	4.2110
H11	3.4290	2.0873	4.2013	1.0817	4.2238	2.1495	3.4251	4.2040	2.3110	5.2488		5.2710	2.3717	4.2180
H12	3.4290	4.2013	2.0873	4.2238	1.0817	3.4251	2.1495	4.2040	5.2488	2.3110	5.2710		4.2180	2.3717
H13	4.2073	3.4247	4.1893	2.1379	3.4454	1.0837	2.0708	5.2558	4.2110	5.2400	2.3717	4.2180		2.3081
H14	4.2073	4.1893	3.4247	3.4454	2.1379	2.0708	1.0837	5.2558	5.2400	4.2110	4.2180	2.3717	2.3081

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	26.283	C1	C2	H9	114.963
C1	C7	C6	77.624	C1	C7	H14	166.112
C2	C1	C7	76.092	C2	C1	H8	116.283
C2	C3	C4	25.047	C2	C3	H10	141.246
C3	C2	H9	141.246	C3	C4	C5	25.047
C3	C4	H11	167.916	C4	C3	H10	166.293
C4	C5	C6	26.465	C4	C5	H12	167.038
C5	C4	H11	167.038	C5	C6	C7	26.465
C5	C6	H13	142.729	C6	C5	H12	140.573
C6	C7	H14	116.264	C7	C1	H8	167.624
C7	C6	H13	116.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.577
2	C	-0.336
3	C	-0.336
4	C	-0.509
5	C	-0.509
6	C	-0.411
7	C	-0.411
8	H	0.449
9	H	0.440
10	H	0.440
11	H	0.444
12	H	0.444
13	H	0.438
14	H	0.438

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	-0.074	0.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.391	0.000	0.000
y	0.000	-37.219	0.000
z	0.000	0.000	-37.222

Traceless
	x	y	z
x	-9.171	0.000	0.000
y	0.000	4.588	0.000
z	0.000	0.000	4.584

Polar
3z²-r²	9.167
x²-y²	-9.173
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	7.750	0.000	0.000
y	0.000	15.040	0.000
z	0.000	0.000	15.026

<r²> (average value of r²) Å²

<r²>	184.932
(<r²>)^1/2	13.599

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-270.880167
Energy at 298.15K
HF Energy	-270.880167
Nuclear repulsion energy	259.172815

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3072	0.02
2	A'	3203	3064	39.82
3	A'	3201	3062	32.00
4	A'	3190	3051	8.85
5	A'	3169	3032	5.95
6	A'	3163	3026	1.55
7	A'	3163	3026	6.39
8	A'	1667	1594	7.51
9	A'	1646	1575	3.65
10	A'	1557	1490	9.42
11	A'	1494	1429	1.93
12	A'	1489	1424	5.60
13	A'	1422	1360	0.11
14	A'	1316	1259	0.40
15	A'	1306	1249	0.70
16	A'	1259	1205	1.72
17	A'	1198	1146	2.97
18	A'	982	939	6.41
19	A'	972	930	3.34
20	A'	922	882	1.02
21	A'	908	868	1.35
22	A'	854	817	0.25
23	A'	447	427	0.23
24	A'	421	402	0.29
25	A'	156i	149i	27.98
26	A"	1015	971	0.00
27	A"	993	950	0.00
28	A"	987	944	0.57
29	A"	858	821	0.00
30	A"	779	746	0.00
31	A"	778	744	0.00
32	A"	655	627	83.17
33	A"	563	538	0.00
34	A"	506	484	36.60
35	A"	285	273	0.00
36	A"	130	125	0.00

Unscaled Zero Point Vibrational Energy (zpe) 24776.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 23701.4 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.12528	0.12525	0.06263

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.787	-1.391
C2	-0.814	-1.116
C3	1.644	-0.504
C4	-1.451	-0.206
C5	1.156	1.127
C6	-1.238	0.723
C7	0.000	1.363
H8	1.058	-2.438
H9	-1.313	-2.094
H10	2.712	-0.626
H11	-2.533	-0.156
H12	2.081	1.727
H13	-2.180	1.143
H14	-0.323	2.466

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.6243	1.2326	2.5325	2.5451	2.9279	2.8639	1.0814	2.2144	2.0715	3.5424	3.3759	3.9024	4.0137
C2	1.6243		2.5323	1.1114	2.9854	1.8879	2.6091	2.2913	1.0974	3.5598	1.9693	4.0578	2.6408	3.6161
C3	1.2326	2.5323		3.1088	1.7032	3.1326	2.4874	2.0201	3.3564	1.0753	4.1911	2.2741	4.1639	3.5625
C4	2.5325	1.1114	3.1088		2.9276	0.9528	2.1365	3.3581	1.8930	4.1840	1.0832	4.0262	1.5337	2.9004
C5	2.5451	2.9854	1.7032	2.9276		2.4279	1.1793	3.5666	4.0581	2.3443	3.9054	1.1028	3.3360	1.9945
C6	2.9279	1.8879	3.1326	0.9528	2.4279		1.3938	3.9072	2.8178	4.1744	1.5648	3.4680	1.0314	1.9690
C7	2.8639	2.6091	2.4874	2.1365	1.1793	1.3938		3.9450	3.6972	3.3628	2.9533	2.1128	2.1914	1.1499
H8	1.0814	2.2913	2.0201	3.3581	3.5666	3.9072	3.9450		2.3956	2.4536	4.2547	4.2888	4.8283	5.0948
H9	2.2144	1.0974	3.3564	1.8930	4.0581	2.8178	3.6972	2.3956		4.2842	2.2899	5.1105	3.3513	4.6662
H10	2.0715	3.5598	1.0753	4.1840	2.3443	4.1744	3.3628	2.4536	4.2842		5.2660	2.4359	5.2024	4.3324
H11	3.5424	1.9693	4.1911	1.0832	3.9054	1.5648	2.9533	4.2547	2.2899	5.2660		4.9835	1.3463	3.4295
H12	3.3759	4.0578	2.2741	4.0262	1.1028	3.4680	2.1128	4.2888	5.1105	2.4359	4.9835		4.3013	2.5149
H13	3.9024	2.6408	4.1639	1.5337	3.3360	1.0314	2.1914	4.8283	3.3513	5.2024	1.3463	4.3013		2.2806
H14	4.0137	3.6161	3.5625	2.9004	1.9945	1.9690	1.1499	5.0948	4.6662	4.3324	3.4295	2.5149	2.2806

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	23.716	C1	C2	H9	107.314
C1	C7	C6	78.645	C1	C7	H14	179.655
C2	C1	C7	64.313	C2	C1	H8	114.238
C2	C3	C4	19.497	C2	C3	H10	159.549
C3	C2	H9	131.030	C3	C4	C5	32.602
C3	C4	H11	177.118	C4	C3	H10	179.046
C4	C5	C6	17.504	C4	C5	H12	174.144
C5	C4	H11	150.279	C5	C6	C7	17.725
C5	C6	H13	146.375	C6	C5	H12	156.640
C6	C7	H14	101.011	C7	C1	H8	178.551
C7	C6	H13	128.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.336
2	C	-0.545
3	C	-0.543
4	C	-0.370
5	C	-0.372
6	C	-0.463
7	C	-0.460
8	H	0.447
9	H	0.442
10	H	0.442
11	H	0.442
12	H	0.442
13	H	0.438
14	H	0.438

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

	x	y	z	Total
	-0.002	-0.076	0.000	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.220	-0.001	0.000
y	-0.001	-37.218	0.000
z	0.000	0.000	-46.391

Traceless
	x	y	z
x	4.584	-0.001	0.000
y	-0.001	4.587	0.000
z	0.000	0.000	-9.172

Polar
3z²-r²	-18.343
x²-y²	-0.002
xy	-0.001
xz	0.000
yz	0.000

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

	x	y	z
x	15.039	-0.000	0.000
y	-0.000	15.024	0.000
z	0.000	0.000	7.750

<r²> (average value of r²) Å²

<r²>	184.936
(<r²>)^1/2	13.599

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

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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