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	hartrees
Energy at 0K	-49.999681
Energy at 298.15K	-50.007446
Nuclear repulsion energy	160.726500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3117	23.51
2	A'	3180	3083	21.62
3	A'	3171	3074	52.40
4	A'	3162	3066	25.08
5	A'	3152	3056	0.35
6	A'	3145	3049	13.27
7	A'	3131	3035	6.07
8	A'	3119	3024	19.28
9	A'	1670	1619	14.57
10	A'	1625	1576	1.69
11	A'	1599	1550	3.50
12	A'	1516	1469	9.39
13	A'	1470	1425	2.66
14	A'	1444	1400	5.58
15	A'	1351	1310	2.17
16	A'	1332	1292	0.75
17	A'	1304	1264	2.75
18	A'	1209	1172	1.89
19	A'	1194	1157	0.02
20	A'	1166	1130	0.21
21	A'	1096	1063	4.83
22	A'	1044	1012	0.53
23	A'	1026	994	5.92
24	A'	997	966	0.21
25	A'	772	749	0.17
26	A'	622	603	0.04
27	A'	550	533	5.52
28	A'	439	426	0.10
29	A'	232	225	0.49
30	A"	1041	1009	25.88
31	A"	998	967	0.07
32	A"	965	936	0.00
33	A"	946	917	5.74
34	A"	906	878	46.97
35	A"	864	837	0.51
36	A"	820	795	39.76
37	A"	716	694	46.55
38	A"	659	639	0.28
39	A"	455	441	8.00
40	A"	416	403	0.19
41	A"	212	206	1.85
42	A"	59	57	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.562
C2	-1.017	-0.422
C3	-0.697	-1.786
C4	0.649	-2.203
C5	1.669	-1.238
C6	1.345	0.128
C7	-0.277	2.019
C8	-1.479	2.630
H9	-2.064	-0.123
H10	-1.496	-2.526
H11	0.895	-3.264
H12	2.714	-1.545
H13	2.143	0.871
H14	0.615	2.650
H15	-1.548	3.716
H16	-2.422	2.085

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4157	2.4496	2.8404	2.4555	1.4136	1.4828	2.5419	2.1745	3.4316	3.9294	3.4367	2.1648	2.1764	3.5128	2.8608
C2	1.4157		1.4009	2.4384	2.8077	2.4255	2.5510	3.0870	1.0886	2.1574	3.4247	3.8969	3.4143	3.4790	4.1720	2.8741
C3	2.4496	1.4009		1.4085	2.4287	2.7985	3.8281	4.4847	2.1529	1.0893	2.1716	3.4195	3.8888	4.6260	5.5673	4.2382
C4	2.8404	2.4384	1.4085		1.4044	2.4325	4.3223	5.2804	3.4182	2.1692	1.0890	2.1678	3.4179	4.8531	6.3132	5.2741
C5	2.4555	2.8077	2.4287	1.4044		1.4040	3.7946	4.9874	3.8962	3.4175	2.1687	1.0892	2.1618	4.0287	5.9070	5.2710
C6	1.4136	2.4255	2.7985	2.4325	1.4040		2.4917	3.7729	3.4180	3.8878	3.4214	2.1621	1.0903	2.6258	4.6090	4.2452
C7	1.4828	2.5510	3.8281	4.3223	3.7946	2.4917		1.3479	2.7892	4.7055	5.4112	4.6535	2.6783	1.0928	2.1198	2.1457
C8	2.5419	3.0870	4.4847	5.2804	4.9874	3.7729	1.3479		2.8144	5.1558	6.3537	5.9174	4.0259	2.0938	1.0880	1.0893
H9	2.1745	1.0886	2.1529	3.4182	3.8962	3.4180	2.7892	2.8144		2.4690	4.3147	4.9854	4.3222	3.8555	3.8733	2.2368
H10	3.4316	2.1574	1.0893	2.1692	3.4175	3.8878	4.7055	5.1558	2.4690		2.5022	4.3233	4.9781	5.5899	6.2419	4.7029
H11	3.9294	3.4247	2.1716	1.0890	2.1687	3.4214	5.4112	6.3537	4.3147	2.5022		2.5030	4.3193	5.9205	7.3946	6.2936
H12	3.4367	3.8969	3.4195	2.1678	1.0892	2.1621	4.6535	5.9174	4.9854	4.3233	2.5030		2.4833	4.6914	6.7710	6.2899
H13	2.1648	3.4143	3.8888	3.4179	2.1618	1.0903	2.6783	4.0259	4.3222	4.9781	4.3193	2.4833		2.3448	4.6595	4.7232
H14	2.1764	3.4790	4.6260	4.8531	4.0287	2.6258	1.0928	2.0938	3.8555	5.5899	5.9205	4.6914	2.3448		2.4111	3.0891
H15	3.5128	4.1720	5.5673	6.3132	5.9070	4.6090	2.1198	1.0880	3.8733	6.2419	7.3946	6.7710	4.6595	2.4111		1.8503
H16	2.8608	2.8741	4.2382	5.2741	5.2710	4.2452	2.1457	1.0893	2.2368	4.7029	6.2936	6.2899	4.7232	3.0891	1.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.848	C1	C2	H9	119.962
C1	C6	C5	121.261	C1	C6	H13	119.108
C1	C7	C8	127.729	C1	C7	H14	114.496
C2	C1	C6	118.022	C2	C1	C7	123.299
C2	C3	C4	120.441	C2	C3	H10	119.548
C3	C2	H9	119.191	C3	C4	C5	119.400
C3	C4	H11	120.260	C4	C3	H10	120.012
C4	C5	C6	120.029	C4	C5	H12	120.235
C5	C4	H11	120.341	C5	C6	H13	119.631
C6	C1	C7	118.679	C6	C5	H12	119.736
C7	C8	H15	120.594	C7	C8	H16	123.030
C8	C7	H14	117.776	H15	C8	H16	116.376

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.533
2	C	-0.373
3	C	-0.203
4	C	-0.226
5	C	-0.203
6	C	-0.405
7	C	-0.156
8	C	-0.522
9	H	0.216
10	H	0.202
11	H	0.201
12	H	0.205
13	H	0.224
14	H	0.190
15	H	0.158
16	H	0.159

	x	y	z	Total
	0.098	-0.200	0.000	0.223
CHELPG
AIM
ESP

	x	y	z
x	15.726	-2.962	0.000
y	-2.962	19.094	0.000
z	0.000	0.000	6.072

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)