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	hartrees
Energy at 0K	-309.549280
Energy at 298.15K	-309.556980
Nuclear repulsion energy	319.633652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3130	11.29
2	A'	3220	3091	12.78
3	A'	3212	3084	30.66
4	A'	3203	3075	11.73
5	A'	3194	3066	0.06
6	A'	3185	3058	8.13
7	A'	3174	3048	3.39
8	A'	3159	3033	15.15
9	A'	1704	1636	16.45
10	A'	1664	1597	1.99
11	A'	1636	1571	2.81
12	A'	1535	1473	9.57
13	A'	1487	1427	4.75
14	A'	1453	1395	5.48
15	A'	1378	1323	1.01
16	A'	1358	1304	2.96
17	A'	1323	1270	1.60
18	A'	1234	1185	2.41
19	A'	1206	1158	0.06
20	A'	1183	1136	0.14
21	A'	1116	1071	6.44
22	A'	1062	1019	0.70
23	A'	1039	998	8.00
24	A'	1012	972	0.02
25	A'	789	757	0.23
26	A'	629	604	0.04
27	A'	556	534	4.84
28	A'	447	429	0.13
29	A'	233	224	0.43
30	A"	1026	985	17.33
31	A"	1000	960	0.55
32	A"	982	943	0.02
33	A"	928	891	21.57
34	A"	926	889	30.80
35	A"	852	818	0.54
36	A"	794	763	43.56
37	A"	707	679	45.96
38	A"	653	627	0.00
39	A"	443	425	10.08
40	A"	410	393	0.41
41	A"	203	195	2.26
42	A"	23	22	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.560
C2	-1.008	-0.420
C3	-0.689	-1.774
C4	0.647	-2.185
C5	1.659	-1.227
C6	1.336	0.129
C7	-0.278	2.003
C8	-1.474	2.607
H9	-2.053	-0.122
H10	-1.485	-2.513
H11	0.893	-3.243
H12	2.702	-1.534
H13	2.131	0.871
H14	0.611	2.635
H15	-1.547	3.690
H16	-2.412	2.060

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4059	2.4327	2.8202	2.4385	1.4042	1.4702	2.5232	2.1629	3.4129	3.9066	3.4181	2.1539	2.1631	3.4922	2.8405
C2	1.4059		1.3907	2.4199	2.7871	2.4080	2.5311	3.0631	1.0861	2.1469	3.4039	3.8737	3.3947	3.4573	4.1456	2.8494
C3	2.4327	1.3907		1.3976	2.4107	2.7783	3.7992	4.4509	2.1420	1.0867	2.1592	3.3988	3.8660	4.5958	5.5310	4.2028
C4	2.8202	2.4199	1.3976		1.3939	2.4145	4.2896	5.2412	3.3978	2.1566	1.0864	2.1554	3.3978	4.8203	6.2721	5.2323
C5	2.4385	2.7871	2.4107	1.3939		1.3937	3.7670	4.9521	3.8731	3.3968	2.1570	1.0866	2.1507	4.0019	5.8708	5.2326
C6	1.4042	2.4080	2.7783	2.4145	1.3937		2.4741	3.7476	3.3983	3.8650	3.4011	2.1515	1.0877	2.6092	4.5829	4.2167
C7	1.4702	2.5311	3.7992	4.2896	3.7670	2.4741		1.3401	2.7689	4.6752	5.3759	4.6253	2.6621	1.0901	2.1113	2.1350
C8	2.5232	3.0631	4.4509	5.2412	4.9521	3.7476	1.3401		2.7901	5.1209	6.3117	5.8814	4.0018	2.0850	1.0854	1.0864
H9	2.1629	1.0861	2.1420	3.3978	3.8731	3.3983	2.7689	2.7901		2.4580	4.2919	4.9597	4.3002	3.8332	3.8457	2.2110
H10	3.4129	2.1469	1.0867	2.1566	3.3968	3.8650	4.6752	5.1209	2.4580		2.4872	4.2993	4.9527	5.5583	6.2041	4.6661
H11	3.9066	3.4039	2.1592	1.0864	2.1570	3.4011	5.3759	6.3117	4.2919	2.4872		2.4885	4.2968	5.8850	7.3508	6.2487
H12	3.4181	3.8737	3.3988	2.1554	1.0866	2.1515	4.6253	5.8814	4.9597	4.2993	2.4885		2.4720	4.6640	6.7343	6.2504
H13	2.1539	3.3947	3.8660	3.3978	2.1507	1.0877	2.6621	4.0018	4.3002	4.9527	4.2968	2.4720		2.3288	4.6349	4.6964
H14	2.1631	3.4573	4.5958	4.8203	4.0019	2.6092	1.0901	2.0850	3.8332	5.5583	5.8850	4.6640	2.3288		2.4024	3.0771
H15	3.4922	4.1456	5.5310	6.2721	5.8708	4.5829	2.1113	1.0854	3.8457	6.2041	7.3508	6.7343	4.6349	2.4024		1.8459
H16	2.8405	2.8494	4.2028	5.2323	5.2326	4.2167	2.1350	1.0864	2.2110	4.6661	6.2487	6.2504	4.6964	3.0771	1.8459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.888	C1	C2	H9	119.898
C1	C6	C5	121.277	C1	C6	H13	119.074
C1	C7	C8	127.694	C1	C7	H14	114.496
C2	C1	C6	117.945	C2	C1	C7	123.276
C2	C3	C4	120.424	C2	C3	H10	119.621
C3	C2	H9	119.214	C3	C4	C5	119.442
C3	C4	H11	120.228	C4	C3	H10	119.955
C4	C5	C6	120.025	C4	C5	H12	120.166
C5	C4	H11	120.331	C5	C6	H13	119.649
C6	C1	C7	118.779	C6	C5	H12	119.809
C7	C8	H15	120.668	C7	C8	H16	122.915
C8	C7	H14	117.809	H15	C8	H16	116.417

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

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

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	0.574
2	C	-0.316
3	C	-0.227
4	C	-0.185
5	C	-0.155
6	C	-0.263
7	C	-0.298
8	C	-0.310
9	H	0.138
10	H	0.151
11	H	0.151
12	H	0.152
13	H	0.146
14	H	0.142
15	H	0.157
16	H	0.144

	x	y	z	Total
	0.082	-0.186	0.000	0.203
CHELPG
AIM
ESP

	x	y	z
x	15.826	-2.946	-0.058
y	-2.946	18.983	0.017
z	-0.058	0.017	7.728

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

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

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)