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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-270.994230
Energy at 298.15K
HF Energy	-270.994230
Nuclear repulsion energy	258.633087

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3064	3.05
2	A₁	3174	3056	26.20
3	A₁	3157	3039	17.56
4	A₁	3134	3017	4.45
5	A₁	1650	1588	2.19
6	A₁	1594	1535	14.32
7	A₁	1482	1426	6.86
8	A₁	1288	1240	0.87
9	A₁	1244	1198	2.97
10	A₁	964	928	2.68
11	A₁	918	883	0.83
12	A₁	847	816	0.19
13	A₁	421	405	0.26
14	A₂	1013	975	0.00
15	A₂	999	961	0.00
16	A₂	771	743	0.00
17	A₂	568	547	0.00
18	A₂	290	280	0.00
19	B₁	990	953	0.35
20	B₁	850	818	0.01
21	B₁	766	737	1.04
22	B₁	653	629	78.17
23	B₁	519	500	36.55
24	B₁	153	148	0.00
25	B₂	3173	3055	40.47
26	B₂	3141	3023	2.61
27	B₂	3134	3017	7.47
28	B₂	1553	1495	7.12
29	B₂	1486	1430	1.49
30	B₂	1422	1369	0.01
31	B₂	1309	1260	0.11
32	B₂	1189	1144	2.39
33	B₂	967	931	6.63
34	B₂	909	875	1.15
35	B₂	448	431	0.21
36	B₂	68i	66i	24.72

Unscaled Zero Point Vibrational Energy (zpe) 24645.8 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 23724.0 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 B3LYP/Def2TZVPP

A	B	C
0.12475	0.12468	0.06236

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.618
C2	1.264	0.994
C3	-1.264	0.994
C4	1.586	-0.340
C5	-1.586	-0.340
C6	0.677	-1.464
C7	-0.677	-1.464
H8	0.000	2.700
H9	2.110	1.673
H10	-2.110	1.673
H11	2.640	-0.584
H12	-2.640	-0.584
H13	1.157	-2.436
H14	-1.157	-2.436

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4096	1.4096	2.5196	2.5196	3.1553	3.1553	1.0820	2.1106	2.1106	3.4379	3.4379	4.2160	4.2160
C2	1.4096		2.5275	1.3719	3.1460	2.5263	3.1315	2.1235	1.0849	3.4413	2.0937	4.2104	3.4314	4.1979
C3	1.4096	2.5275		3.1460	1.3719	3.1315	2.5263	2.1235	3.4413	1.0849	4.2104	2.0937	4.1979	3.4314
C4	2.5196	1.3719	3.1460		3.1713	1.4449	2.5266	3.4288	2.0797	4.2080	1.0821	4.2325	2.1395	3.4519
C5	2.5196	3.1460	1.3719	3.1713		2.5266	1.4449	3.4288	4.2080	2.0797	4.2325	1.0821	3.4519	2.1395
C6	3.1553	2.5263	3.1315	1.4449	2.5266		1.3546	4.2186	3.4479	4.1958	2.1505	3.4317	1.0843	2.0761
C7	3.1553	3.1315	2.5263	2.5266	1.4449	1.3546		4.2186	4.1958	3.4479	3.4317	2.1505	2.0761	1.0843
H8	1.0820	2.1235	2.1235	3.4288	3.4288	4.2186	4.2186		2.3468	2.3468	4.2138	4.2138	5.2649	5.2649
H9	2.1106	1.0849	3.4413	2.0797	4.2080	3.4479	4.1958	2.3468		4.2198	2.3182	5.2586	4.2177	5.2491
H10	2.1106	3.4413	1.0849	4.2080	2.0797	4.1958	3.4479	2.3468	4.2198		5.2586	2.3182	5.2491	4.2177
H11	3.4379	2.0937	4.2104	1.0821	4.2325	2.1505	3.4317	4.2138	2.3182	5.2586		5.2797	2.3723	4.2243
H12	3.4379	4.2104	2.0937	4.2325	1.0821	3.4317	2.1505	4.2138	5.2586	2.3182	5.2797		4.2243	2.3723
H13	4.2160	3.4314	4.1979	2.1395	3.4519	1.0843	2.0761	5.2649	4.2177	5.2491	2.3723	4.2243		2.3139
H14	4.2160	4.1979	3.4314	3.4519	2.1395	2.0761	1.0843	5.2649	5.2491	4.2177	4.2243	2.3723	2.3139

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	26.297	C1	C2	H9	114.960
C1	C7	C6	77.605	C1	C7	H14	166.139
C2	C1	C7	76.098	C2	C1	H8	116.297
C2	C3	C4	25.081	C2	C3	H10	141.257
C3	C2	H9	141.257	C3	C4	C5	25.081
C3	C4	H11	167.966	C4	C3	H10	166.338
C4	C5	C6	26.407	C4	C5	H12	166.952
C5	C4	H11	166.952	C5	C6	C7	26.407
C5	C6	H13	142.663	C6	C5	H12	140.545
C6	C7	H14	116.256	C7	C1	H8	167.605
C7	C6	H13	116.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.148
2	C	-0.082
3	C	-0.082
4	C	-0.134
5	C	-0.134
6	C	-0.103
7	C	-0.103
8	H	0.111
9	H	0.113
10	H	0.113
11	H	0.112
12	H	0.112
13	H	0.113
14	H	0.113

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	-0.066	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.520	0.000	0.000
y	0.000	-37.774	0.000
z	0.000	0.000	-37.776

Traceless
	x	y	z
x	-8.745	0.000	0.000
y	0.000	4.374	0.000
z	0.000	0.000	4.371

Polar
3z²-r²	8.743
x²-y²	-8.746
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	6.787	0.000	0.000
y	0.000	14.691	0.000
z	0.000	0.000	14.672

<r²> (average value of r²) Å²

<r²>	185.865
(<r²>)^1/2	13.633

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-270.994212
Energy at 298.15K
HF Energy	-270.994212
Nuclear repulsion energy	258.633222

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3064	2.93
2	A'	3175	3057	30.30
3	A'	3172	3054	38.56
4	A'	3158	3040	15.39
5	A'	3141	3024	3.48
6	A'	3136	3018	5.34
7	A'	3134	3017	5.71
8	A'	1638	1577	9.06
9	A'	1612	1552	3.02
10	A'	1543	1485	12.26
11	A'	1490	1434	2.54
12	A'	1479	1424	5.10
13	A'	1422	1368	0.01
14	A'	1308	1259	0.11
15	A'	1288	1239	0.98
16	A'	1245	1198	2.20
17	A'	1188	1143	3.40
18	A'	972	936	5.96
19	A'	960	924	3.17
20	A'	917	883	0.78
21	A'	909	875	1.18
22	A'	847	816	0.19
23	A'	448	431	0.22
24	A'	420	405	0.27
25	A'	121i	117i	24.47
26	A"	1014	976	0.00
27	A"	999	962	0.00
28	A"	991	953	0.27
29	A"	849	818	0.00
30	A"	772	743	1.11
31	A"	761	733	0.01
32	A"	651	627	78.22
33	A"	567	546	0.00
34	A"	519	500	36.60
35	A"	290	279	0.00
36	A"	152	147	0.00

Unscaled Zero Point Vibrational Energy (zpe) 24614.9 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 23694.3 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 B3LYP/Def2TZVPP

A	B	C
0.12472	0.12471	0.06236

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.787	-1.392
C2	-0.814	-1.116
C3	1.644	-0.505
C4	-1.451	-0.205
C5	1.156	1.128
C6	-1.239	0.724
C7	0.000	1.363
H8	1.058	-2.439
H9	-1.314	-2.094
H10	2.713	-0.626
H11	-2.534	-0.156
H12	2.082	1.728
H13	-2.181	1.144
H14	-0.323	2.467

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.6252	1.2329	2.5333	2.5464	2.9290	2.8649	1.0816	2.2152	2.0721	3.5441	3.3771	3.9038	4.0153
C2	1.6252		2.5334	1.1113	2.9863	1.8881	2.6095	2.2921	1.0976	3.5611	1.9699	4.0589	2.6412	3.6168
C3	1.2329	2.5334		3.1098	1.7045	3.1338	2.4886	2.0207	3.3575	1.0755	4.1930	2.2751	4.1654	3.5644
C4	2.5333	1.1113	3.1098		2.9282	0.9530	2.1367	3.3589	1.8932	4.1851	1.0843	4.0271	1.5341	2.9007
C5	2.5464	2.9863	1.7045	2.9282		2.4285	1.1795	3.5681	4.0592	2.3453	3.9069	1.1030	3.3368	1.9953
C6	2.9290	1.8881	3.1338	0.9530	2.4285		1.3940	3.9082	2.8182	4.1757	1.5656	3.4689	1.0317	1.9692
C7	2.8649	2.6095	2.4886	2.1367	1.1795	1.3940		3.9462	3.6978	3.3639	2.9544	2.1134	2.1918	1.1504
H8	1.0816	2.2921	2.0207	3.3589	3.5681	3.9082	3.9462		2.3964	2.4548	4.2562	4.2904	4.8296	5.0965
H9	2.2152	1.0976	3.3575	1.8932	4.0592	2.8182	3.6978	2.3964		4.2857	2.2903	5.1118	3.3517	4.6670
H10	2.0721	3.5611	1.0755	4.1851	2.3453	4.1757	3.3639	2.4548	4.2857		5.2681	2.4367	5.2039	4.3342
H11	3.5441	1.9699	4.1930	1.0843	3.9069	1.5656	2.9544	4.2562	2.2903	5.2681		4.9853	1.3468	3.4302
H12	3.3771	4.0589	2.2751	4.0271	1.1030	3.4689	2.1134	4.2904	5.1118	2.4367	4.9853		4.3023	2.5161
H13	3.9038	2.6412	4.1654	1.5341	3.3368	1.0317	2.1918	4.8296	3.3517	5.2039	1.3468	4.3023		2.2806
H14	4.0153	3.6168	3.5644	2.9007	1.9953	1.9692	1.1504	5.0965	4.6670	4.3342	3.4302	2.5161	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	23.714	C1	C2	H9	107.306
C1	C7	C6	78.650	C1	C7	H14	179.630
C2	C1	C7	64.293	C2	C1	H8	114.230
C2	C3	C4	19.489	C2	C3	H10	159.586
C3	C2	H9	131.020	C3	C4	C5	32.618
C3	C4	H11	177.106	C4	C3	H10	179.075
C4	C5	C6	17.503	C4	C5	H12	174.160
C5	C4	H11	150.275	C5	C6	C7	17.716
C5	C6	H13	146.365	C6	C5	H12	156.657
C6	C7	H14	100.980	C7	C1	H8	178.523
C7	C6	H13	128.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.079
2	C	-0.144
3	C	-0.144
4	C	-0.091
5	C	-0.090
6	C	-0.118
7	C	-0.120
8	H	0.113
9	H	0.111
10	H	0.111
11	H	0.113
12	H	0.113
13	H	0.112
14	H	0.112

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

	x	y	z	Total
	0.003	-0.068	0.000	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.772	-0.001	0.000
y	-0.001	-37.777	0.000
z	0.000	0.000	-46.520

Traceless
	x	y	z
x	4.376	-0.001	0.000
y	-0.001	4.369	0.000
z	0.000	0.000	-8.745

Polar
3z²-r²	-17.491
x²-y²	0.005
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	14.682	0.000	0.000
y	0.000	14.680	0.000
z	0.000	0.000	6.786

<r²> (average value of r²) Å²

<r²>	185.865
(<r²>)^1/2	13.633

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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