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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-270.085800
Energy at 298.15K
HF Energy	-269.177702
Nuclear repulsion energy	260.621755

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3259	3090	9.10
2	A1	3233	3065	16.59
3	A1	3205	3038	1.09
4	A1	3201	3035	8.34
5	A1	1790	1697	78.51
6	A1	1590	1507	15.38
7	A1	1502	1423	5.68
8	A1	1317	1249	3.75
9	A1	1218	1154	3.70
10	A1	1053	998	8.91
11	A1	928	880	1.05
12	A1	847	803	0.64
13	A1	456	432	0.36
14	A2	841	797	0.00
15	A2	764	724	0.00
16	A2	471	447	0.00
17	A2	182i	172i	0.00
18	A2	1071i	1016i	0.00
19	B1	877	831	2.34
20	B1	863	818	2.12
21	B1	620	587	123.88
22	B1	591	560	0.45
23	B1	154	146	0.48
24	B1	1104i	1046i	17.36
25	B2	3252	3083	16.30
26	B2	3220	3053	32.11
27	B2	3196	3030	1.26
28	B2	1865	1768	27.82
29	B2	1504	1426	9.36
30	B2	1434	1359	0.01
31	B2	1324	1255	0.24
32	B2	1309	1241	0.67
33	B2	983	932	4.95
34	B2	900	853	2.89
35	B2	421	399	0.63
36	B2	3003i	2847i	754.69

Unscaled Zero Point Vibrational Energy (zpe) 21414.0 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 20298.3 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 MP2/TZVP

A	B	C
0.12790	0.12560	0.06337

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

Geometric Data calculated at MP2/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.597
C2	0.000	1.247	1.024
C3	0.000	-1.247	1.024
C4	0.000	1.544	-0.389
C5	0.000	-1.544	-0.389
C6	0.000	0.706	-1.433
C7	0.000	-0.706	-1.433
H8	0.000	0.000	2.683
H9	0.000	2.098	1.691
H10	0.000	-2.098	1.691
H11	0.000	2.602	-0.627
H12	0.000	-2.602	-0.627
H13	0.000	1.172	-2.412
H14	0.000	-1.172	-2.412

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3722	1.3722	2.5153	2.5153	3.1107	3.1107	1.0861	2.1005	2.1005	3.4232	3.4232	4.1764	4.1764
C2	1.3722		2.4943	1.4443	3.1285	2.5161	3.1390	2.0750	1.0809	3.4112	2.1365	4.1889	3.4371	4.2025
C3	1.3722	2.4943		3.1285	1.4443	3.1390	2.5161	2.0750	3.4112	1.0809	4.1889	2.1365	4.2025	3.4371
C4	2.5153	1.4443	3.1285		3.0877	1.3383	2.4804	3.4380	2.1522	4.1941	1.0850	4.1532	2.0567	3.3866
C5	2.5153	3.1285	1.4443	3.0877		2.4804	1.3383	3.4380	4.1941	2.1522	4.1532	1.0850	3.3866	2.0567
C6	3.1107	2.5161	3.1390	1.3383	2.4804		1.4124	4.1757	3.4196	4.1977	2.0603	3.4053	1.0843	2.1183
C7	3.1107	3.1390	2.5161	2.4804	1.3383	1.4124		4.1757	4.1977	3.4196	3.4053	2.0603	2.1183	1.0843
H8	1.0861	2.0750	2.0750	3.4380	3.4380	4.1757	4.1757		2.3211	2.3211	4.2105	4.2105	5.2277	5.2277
H9	2.1005	1.0809	3.4112	2.1522	4.1941	3.4196	4.1977	2.3211		4.1967	2.3719	5.2412	4.2056	5.2466
H10	2.1005	3.4112	1.0809	4.1941	2.1522	4.1977	3.4196	2.3211	4.1967		5.2412	2.3719	5.2466	4.2056
H11	3.4232	2.1365	4.1889	1.0850	4.1532	2.0603	3.4053	4.2105	2.3719	5.2412		5.2049	2.2871	4.1753
H12	3.4232	4.1889	2.1365	4.1532	1.0850	3.4053	2.0603	4.2105	5.2412	2.3719	5.2049		4.1753	2.2871
H13	4.1764	3.4371	4.2025	2.0567	3.3866	1.0843	2.1183	5.2277	4.2056	5.2466	2.2871	4.1753		2.3445
H14	4.1764	4.2025	3.4371	3.3866	2.0567	2.1183	1.0843	5.2277	5.2466	4.2056	4.1753	2.2871	2.3445

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-270.083718
Energy at 298.15K
HF Energy	-269.178316
Nuclear repulsion energy	260.829420

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 MP2/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP2/TZVP

A	B	C
0.12790	0.12560	0.06337

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	-1.393	0.000
C2	-0.816	-1.103	0.000
C3	1.643	-0.511	0.000
C4	-1.442	-0.187	0.000
C5	1.155	1.122	0.000
C6	-1.239	0.714	0.000
C7	0.000	1.354	0.000
H8	1.048	-2.441	0.000
H9	-1.324	-2.075	0.000
H10	2.711	-0.634	0.000
H11	-2.523	-0.130	0.000
H12	2.081	1.722	0.000
H13	-2.179	1.135	0.000
H14	-0.326	2.456	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.6256	1.2310	2.5316	2.5415	2.9206	2.8558	1.0812	2.2155	2.0710	3.5400	3.3734	3.8947	4.0052
C2	1.6256		2.5292	1.1099	2.9723	1.8662	2.5888	2.2941	1.0965	3.5579	1.9655	4.0460	2.6210	3.5927
C3	1.2310	2.5292		3.1025	1.7043	3.1317	2.4853	2.0196	3.3540	1.0751	4.1837	2.2752	4.1618	3.5610
C4	2.5316	1.1099	3.1025		2.9085	0.9242	2.1107	3.3588	1.8914	4.1775	1.0823	4.0070	1.5139	2.8692
C5	2.5415	2.9723	1.7043	2.9085		2.4283	1.1779	3.5643	4.0452	2.3464	3.8852	1.1032	3.3342	1.9933
C6	2.9206	1.8662	3.1317	0.9242	2.4283		1.3942	3.8969	2.7906	4.1739	1.5367	3.4691	1.0302	1.9663
C7	2.8558	2.5888	2.4853	2.1107	1.1779	1.3942		3.9367	3.6754	3.3618	2.9269	2.1130	2.1902	1.1494
H8	1.0812	2.2941	2.0196	3.3588	3.5643	3.8969	3.9367		2.4000	2.4556	4.2539	4.2888	4.8170	5.0860
H9	2.2155	1.0965	3.3540	1.8914	4.0452	2.7906	3.6754	2.4000		4.2845	2.2853	5.0996	3.3221	4.6394
H10	2.0710	3.5579	1.0751	4.1775	2.3464	4.1739	3.3618	2.4556	4.2845		5.2586	2.4388	5.2006	4.3328
H11	3.5400	1.9655	4.1837	1.0823	3.8852	1.5367	2.9269	4.2539	2.2853	5.2586		4.9622	1.3107	3.3929
H12	3.3734	4.0460	2.2752	4.0070	1.1032	3.4691	2.1130	4.2888	5.0996	2.4388	4.9622		4.3002	2.5163
H13	3.8947	2.6210	4.1618	1.5139	3.3342	1.0302	2.1902	4.8170	3.3221	5.2006	1.3107	4.3002		2.2756
H14	4.0052	3.5927	3.5610	2.8692	1.9933	1.9663	1.1494	5.0860	4.6394	4.3328	3.3929	2.5163	2.2756

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	23.790		C1	C2	H9	107.360
C1	C7	C6	78.635		C1	C7	H14	179.450
C2	C1	C7	63.822		C2	C1	H8	114.389
C2	C3	C4	19.533		C2	C3	H10	159.876
C3	C2	H9	131.149		C3	C4	C5	32.739
C3	C4	H11	177.061		C4	C3	H10	179.409
C4	C5	C6	17.088		C4	C5	H12	173.806
C5	C4	H11	150.200		C5	C6	C7	17.635
C5	C6	H13	146.227		C6	C5	H12	156.718
C6	C7	H14	100.815		C7	C1	H8	178.211
C7	C6	H13	128.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability