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	hartrees
Energy at 0K	-309.539648
Energy at 298.15K	-309.547352
Nuclear repulsion energy	319.927556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3125	12.84
2	A'	3220	3086	14.52
3	A'	3210	3077	32.22
4	A'	3202	3069	12.21
5	A'	3192	3059	0.37
6	A'	3185	3053	8.06
7	A'	3175	3043	3.29
8	A'	3158	3026	16.34
9	A'	1717	1646	8.98
10	A'	1672	1602	1.22
11	A'	1644	1575	2.60
12	A'	1541	1477	10.34
13	A'	1493	1431	5.45
14	A'	1458	1398	5.07
15	A'	1381	1323	0.89
16	A'	1361	1304	2.76
17	A'	1326	1271	2.01
18	A'	1238	1187	2.54
19	A'	1209	1159	0.11
20	A'	1186	1137	0.13
21	A'	1120	1073	4.79
22	A'	1065	1021	0.21
23	A'	1042	999	6.38
24	A'	1014	971	0.03
25	A'	791	758	0.23
26	A'	631	604	0.03
27	A'	557	534	4.70
28	A'	448	429	0.11
29	A'	234	224	0.43
30	A"	1033	990	14.78
31	A"	996	955	0.21
32	A"	972	932	0.02
33	A"	926	888	6.67
34	A"	923	884	36.64
35	A"	853	817	0.40
36	A"	798	765	31.90
37	A"	711	682	33.23
38	A"	654	627	0.02
39	A"	445	426	5.74
40	A"	410	393	0.31
41	A"	205	197	1.60
42	A"	23	22	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.559
C2	-1.007	-0.420
C3	-0.687	-1.772
C4	0.647	-2.182
C5	1.659	-1.225
C6	1.336	0.129
C7	-0.279	2.002
C8	-1.474	2.603
H9	-2.052	-0.121
H10	-1.483	-2.512
H11	0.894	-3.240
H12	2.701	-1.531
H13	2.130	0.873
H14	0.609	2.633
H15	-1.551	3.685
H16	-2.411	2.053

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4049	2.4305	2.8170	2.4360	1.4031	1.4691	2.5195	2.1615	3.4107	3.9033	3.4156	2.1525	2.1616	3.4896	2.8359
C2	1.4049		1.3893	2.4174	2.7847	2.4065	2.5288	3.0585	1.0861	2.1456	3.4013	3.8713	3.3928	3.4548	4.1410	2.8433
C3	2.4305	1.3893		1.3962	2.4088	2.7761	3.7956	4.4448	2.1416	1.0866	2.1577	3.3967	3.8637	4.5920	5.5250	4.1952
C4	2.8170	2.4174	1.3962		1.3927	2.4120	4.2853	5.2341	3.3959	2.1554	1.0863	2.1543	3.3956	4.8157	6.2658	5.2238
C5	2.4360	2.7847	2.4088	1.3927		1.3921	3.7636	4.9460	3.8708	3.3948	2.1557	1.0865	2.1497	3.9981	5.8661	5.2252
C6	1.4031	2.4065	2.7761	2.4120	1.3921		2.4724	3.7431	3.3964	3.8627	3.3985	2.1500	1.0876	2.6070	4.5802	4.2113
C7	1.4691	2.5288	3.7956	4.2853	3.7636	2.4724		1.3376	2.7656	4.6716	5.3716	4.6220	2.6601	1.0901	2.1101	2.1324
C8	2.5195	3.0585	4.4448	5.2341	4.9460	3.7431	1.3376		2.7845	5.1149	6.3045	5.8754	3.9973	2.0837	1.0852	1.0863
H9	2.1615	1.0861	2.1416	3.3959	3.8708	3.3964	2.7656	2.7845		2.4578	4.2900	4.9573	4.2976	3.8299	3.8390	2.2035
H10	3.4107	2.1456	1.0866	2.1554	3.3948	3.8627	4.6716	5.1149	2.4578		2.4855	4.2970	4.9503	5.5545	6.1977	4.6585
H11	3.9033	3.4013	2.1577	1.0863	2.1557	3.3985	5.3716	6.3045	4.2900	2.4855		2.4871	4.2946	5.8804	7.3444	6.2400
H12	3.4156	3.8713	3.3967	2.1543	1.0865	2.1500	4.6220	5.8754	4.9573	4.2970	2.4871		2.4711	4.6603	6.7301	6.2431
H13	2.1525	3.3928	3.8637	3.3956	2.1497	1.0876	2.6601	3.9973	4.2976	4.9503	4.2946	2.4711		2.3260	4.6324	4.6912
H14	2.1616	3.4548	4.5920	4.8157	3.9981	2.6070	1.0901	2.0837	3.8299	5.5545	5.8804	4.6603	2.3260		2.4032	3.0755
H15	3.4896	4.1410	5.5250	6.2658	5.8661	4.5802	2.1101	1.0852	3.8390	6.1977	7.3444	6.7301	4.6324	2.4032		1.8447
H16	2.8359	2.8433	4.1952	5.2238	5.2252	4.2113	2.1324	1.0863	2.2035	4.6585	6.2400	6.2431	4.6912	3.0755	1.8447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.871	C1	C2	H9	119.842
C1	C6	C5	121.261	C1	C6	H13	119.040
C1	C7	C8	127.651	C1	C7	H14	114.454
C2	C1	C6	117.962	C2	C1	C7	123.241
C2	C3	C4	120.414	C2	C3	H10	119.623
C3	C2	H9	119.287	C3	C4	C5	119.470
C3	C4	H11	120.211	C4	C3	H10	119.963
C4	C5	C6	120.021	C4	C5	H12	120.171
C5	C4	H11	120.318	C5	C6	H13	119.699
C6	C1	C7	118.796	C6	C5	H12	119.808
C7	C8	H15	120.788	C7	C8	H16	122.888
C8	C7	H14	117.894	H15	C8	H16	116.323

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3PW91/6-31G**

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	0.102
2	C	-0.142
3	C	-0.125
4	C	-0.121
5	C	-0.122
6	C	-0.161
7	C	-0.094
8	C	-0.305
9	H	0.116
10	H	0.122
11	H	0.122
12	H	0.122
13	H	0.118
14	H	0.115
15	H	0.129
16	H	0.122

	x	y	z
x	14.494	-2.734	0.000
y	-2.734	17.710	-0.001
z	0.000	-0.001	4.197

<r²>	276.550
(<r²>)^1/2	16.630

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)