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/cc-pVDZ

	hartrees
Energy at 0K	-270.806838
Energy at 298.15K
HF Energy	-270.806838
Nuclear repulsion energy	257.978646

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3074	7.69
2	A₁	3218	3065	37.20
3	A₁	3202	3050	9.51
4	A₁	3180	3029	4.66
5	A₁	1692	1612	0.69
6	A₁	1629	1552	16.10
7	A₁	1487	1417	5.76
8	A₁	1310	1248	0.67
9	A₁	1260	1201	2.40
10	A₁	978	931	3.34
11	A₁	919	876	0.91
12	A₁	855	814	0.22
13	A₁	420	400	0.29
14	A₂	1029	980	0.00
15	A₂	1007	959	0.00
16	A₂	770	733	0.00
17	A₂	565	538	0.00
18	A₂	289	276	0.00
19	B₁	1007	959	0.12
20	B₁	850	810	0.00
21	B₁	762	726	1.05
22	B₁	643	612	99.83
23	B₁	519	494	42.68
24	B₁	140	133	0.00
25	B₂	3211	3059	51.01
26	B₂	3189	3038	2.76
27	B₂	3180	3029	4.63
28	B₂	1575	1500	5.74
29	B₂	1497	1426	2.14
30	B₂	1419	1352	0.08
31	B₂	1321	1258	0.11
32	B₂	1204	1147	1.40
33	B₂	982	935	6.83
34	B₂	907	864	1.33
35	B₂	446	425	0.25
36	B₂	102i	97i	23.35

Unscaled Zero Point Vibrational Energy (zpe) 24891.7 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 23711.9 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 wB97X-D/cc-pVDZ

A	B	C
0.12412	0.12408	0.06205

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	1.622
C2	1.267	0.996
C3	-1.267	0.996
C4	1.590	-0.340
C5	-1.590	-0.340
C6	0.679	-1.468
C7	-0.679	-1.468
H8	0.000	2.708
H9	2.116	1.678
H10	-2.116	1.678
H11	2.648	-0.585
H12	-2.648	-0.585
H13	1.162	-2.443
H14	-1.162	-2.443

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4137	1.4137	2.5254	2.5254	3.1634	3.1634	1.0863	2.1169	2.1169	3.4474	3.4474	4.2275	4.2275
C2	1.4137		2.5348	1.3743	3.1540	2.5327	3.1395	2.1306	1.0888	3.4515	2.0990	4.2225	3.4401	4.2100
C3	1.4137	2.5348		3.1540	1.3743	3.1395	2.5327	2.1306	3.4515	1.0888	4.2225	2.0990	4.2100	3.4401
C4	2.5254	1.3743	3.1540		3.1794	1.4494	2.5333	3.4381	2.0854	4.2196	1.0863	4.2448	2.1456	3.4628
C5	2.5254	3.1540	1.3743	3.1794		2.5333	1.4494	3.4381	4.2196	2.0854	4.2448	1.0863	3.4628	2.1456
C6	3.1634	2.5327	3.1395	1.4494	2.5333		1.3578	4.2308	3.4581	4.2078	2.1577	3.4419	1.0881	2.0830
C7	3.1634	3.1395	2.5327	2.5333	1.4494	1.3578		4.2308	4.2078	3.4581	3.4419	2.1577	2.0830	1.0881
H8	1.0863	2.1306	2.1306	3.4381	3.4381	4.2308	4.2308		2.3538	2.3538	4.2261	4.2261	5.2805	5.2805
H9	2.1169	1.0888	3.4515	2.0854	4.2196	3.4581	4.2078	2.3538		4.2322	2.3247	5.2743	4.2295	5.2652
H10	2.1169	3.4515	1.0888	4.2196	2.0854	4.2078	3.4581	2.3538	4.2322		5.2743	2.3247	5.2652	4.2295
H11	3.4474	2.0990	4.2225	1.0863	4.2448	2.1577	3.4419	4.2261	2.3247	5.2743		5.2959	2.3788	4.2384
H12	3.4474	4.2225	2.0990	4.2448	1.0863	3.4419	2.1577	4.2261	5.2743	2.3247	5.2959		4.2384	2.3788
H13	4.2275	3.4401	4.2100	2.1456	3.4628	1.0881	2.0830	5.2805	4.2295	5.2652	2.3788	4.2384		2.3235
H14	4.2275	4.2100	3.4401	3.4628	2.1456	2.0830	1.0881	5.2805	5.2652	4.2295	4.2384	2.3788	2.3235

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	26.298	C1	C2	H9	114.921
C1	C7	C6	77.607	C1	C7	H14	166.049
C2	C1	C7	76.095	C2	C1	H8	116.298
C2	C3	C4	25.061	C2	C3	H10	141.219
C3	C2	H9	141.219	C3	C4	C5	25.061
C3	C4	H11	167.981	C4	C3	H10	166.280
C4	C5	C6	26.426	C4	C5	H12	166.959
C5	C4	H11	166.959	C5	C6	C7	26.426
C5	C6	H13	142.770	C6	C5	H12	140.533
C6	C7	H14	116.344	C7	C1	H8	167.607
C7	C6	H13	116.344

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.196
2	C	-0.112
3	C	-0.112
4	C	-0.175
5	C	-0.175
6	C	-0.136
7	C	-0.136
8	H	0.147
9	H	0.150
10	H	0.150
11	H	0.148
12	H	0.148
13	H	0.149
14	H	0.149

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	-0.067	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.032	0.000	0.000
y	0.000	-36.967	0.000
z	0.000	0.000	-36.971

Traceless
	x	y	z
x	-10.062	0.000	0.000
y	0.000	5.034	0.000
z	0.000	0.000	5.028

Polar
3z²-r²	10.057
x²-y²	-10.064
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	7.036	0.000	0.000
y	0.000	14.525	0.000
z	0.000	0.000	14.512

<r²> (average value of r²) Å²

<r²>	186.446
(<r²>)^1/2	13.655

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-270.806823
Energy at 298.15K
HF Energy	-270.806823
Nuclear repulsion energy	257.976876

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3074	0.03
2	A'	3219	3067	48.83
3	A'	3217	3065	37.46
4	A'	3206	3054	11.53
5	A'	3185	3035	9.03
6	A'	3180	3030	0.82
7	A'	3179	3028	9.53
8	A'	1674	1595	7.51
9	A'	1657	1578	4.81
10	A'	1565	1491	10.14
11	A'	1495	1424	2.18
12	A'	1489	1419	5.42
13	A'	1419	1352	0.09
14	A'	1321	1258	0.15
15	A'	1309	1247	1.02
16	A'	1262	1202	1.32
17	A'	1203	1146	2.27
18	A'	985	938	6.72
19	A'	975	929	3.69
20	A'	919	876	0.86
21	A'	906	863	1.28
22	A'	855	814	0.22
23	A'	446	425	0.23
24	A'	420	400	0.29
25	A'	132i	126i	23.73
26	A"	1014	966	0.00
27	A"	1001	953	0.00
28	A"	994	947	0.85
29	A"	856	815	0.00
30	A"	776	740	0.03
31	A"	776	739	0.03
32	A"	654	623	96.93
33	A"	566	539	0.00
34	A"	512	487	45.83
35	A"	286	272	0.00
36	A"	139	133	0.00

Unscaled Zero Point Vibrational Energy (zpe) 24876.2 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 23697.0 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 wB97X-D/cc-pVDZ

A	B	C
0.12410	0.12409	0.06205

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.787	-1.393
C2	-0.815	-1.116
C3	1.645	-0.505
C4	-1.453	-0.205
C5	1.158	1.127
C6	-1.239	0.725
C7	0.000	1.363
H8	1.057	-2.440
H9	-1.315	-2.094
H10	2.714	-0.627
H11	-2.534	-0.149
H12	2.084	1.727
H13	-2.181	1.143
H14	-0.323	2.467

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.6254	1.2345	2.5348	2.5472	2.9300	2.8657	1.0819	2.2156	2.0739	3.5463	3.3787	3.9037	4.0162
C2	1.6254		2.5349	1.1121	2.9875	1.8891	2.6098	2.2929	1.0979	3.5629	1.9727	4.0607	2.6403	3.6171
C3	1.2345	2.5349		3.1123	1.7042	3.1352	2.4895	2.0223	3.3594	1.0759	4.1947	2.2753	4.1665	3.5652
C4	2.5348	1.1121	3.1123		2.9307	0.9542	2.1376	3.3606	1.8936	4.1881	1.0832	4.0301	1.5325	2.9013
C5	2.5472	2.9875	1.7042	2.9307		2.4297	1.1812	3.5692	4.0607	2.3455	3.9065	1.1036	3.3389	1.9967
C6	2.9300	1.8891	3.1352	0.9542	2.4297		1.3933	3.9098	2.8195	4.1775	1.5631	3.4704	1.0314	1.9683
C7	2.8657	2.6098	2.4895	2.1376	1.1812	1.3933		3.9474	3.6984	3.3655	2.9513	2.1155	2.1924	1.1505
H8	1.0819	2.2929	2.0223	3.3606	3.5692	3.9098	3.9474		2.3971	2.4564	4.2599	4.2921	4.8298	5.0978
H9	2.2156	1.0979	3.3594	1.8936	4.0607	2.8195	3.6984	2.3971		4.2878	2.2952	5.1139	3.3507	4.6676
H10	2.0739	3.5629	1.0759	4.1881	2.3455	4.1775	3.3655	2.4564	4.2878		5.2703	2.4371	5.2057	4.3358
H11	3.5463	1.9727	4.1947	1.0832	3.9065	1.5631	2.9513	4.2599	2.2952	5.2703		4.9850	1.3397	3.4258
H12	3.3787	4.0607	2.2753	4.0301	1.1036	3.4704	2.1155	4.2921	5.1139	2.4371	4.9850		4.3051	2.5182
H13	3.9037	2.6403	4.1665	1.5325	3.3389	1.0314	2.1924	4.8298	3.3507	5.2057	1.3397	4.3051		2.2818
H14	4.0162	3.6171	3.5652	2.9013	1.9967	1.9683	1.1505	5.0978	4.6676	4.3358	3.4258	2.5182	2.2818

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	23.732	C1	C2	H9	107.301
C1	C7	C6	78.673	C1	C7	H14	179.628
C2	C1	C7	64.277	C2	C1	H8	114.251
C2	C3	C4	19.480	C2	C3	H10	159.564
C3	C2	H9	131.033	C3	C4	C5	32.583
C3	C4	H11	177.421	C4	C3	H10	179.045
C4	C5	C6	17.506	C4	C5	H12	174.133
C5	C4	H11	149.996	C5	C6	C7	17.721
C5	C6	H13	146.533	C6	C5	H12	156.627
C6	C7	H14	100.955	C7	C1	H8	178.528
C7	C6	H13	128.812

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.108
2	C	-0.192
3	C	-0.189
4	C	-0.120
5	C	-0.123
6	C	-0.157
7	C	-0.153
8	H	0.151
9	H	0.147
10	H	0.147
11	H	0.150
12	H	0.150
13	H	0.149
14	H	0.149

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

	x	y	z	Total
	-0.006	-0.068	0.000	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.969	-0.001	0.000
y	-0.001	-36.968	0.000
z	0.000	0.000	-47.031

Traceless
	x	y	z
x	5.030	-0.001	0.000
y	-0.001	5.032	0.000
z	0.000	0.000	-10.063

Polar
3z²-r²	-20.125
x²-y²	-0.001
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	14.522	-0.001	0.000
y	-0.001	14.512	0.000
z	0.000	0.000	7.036

<r²> (average value of r²) Å²

<r²>	186.449
(<r²>)^1/2	13.655

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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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