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	hartrees
Energy at 0K	-309.527681
Energy at 298.15K	-309.535374
Nuclear repulsion energy	319.849814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3121	14.24
2	A'	3222	3082	15.96
3	A'	3213	3074	35.69
4	A'	3204	3066	14.69
5	A'	3194	3056	0.26
6	A'	3188	3050	8.71
7	A'	3182	3044	3.88
8	A'	3160	3023	16.64
9	A'	1721	1646	8.83
10	A'	1675	1602	1.20
11	A'	1647	1576	2.59
12	A'	1549	1482	10.07
13	A'	1500	1435	4.84
14	A'	1469	1406	5.31
15	A'	1383	1323	0.75
16	A'	1371	1311	2.75
17	A'	1334	1276	2.01
18	A'	1242	1188	2.40
19	A'	1217	1164	0.08
20	A'	1193	1141	0.13
21	A'	1124	1075	4.55
22	A'	1069	1023	0.16
23	A'	1047	1001	6.43
24	A'	1015	971	0.03
25	A'	792	757	0.24
26	A'	632	604	0.03
27	A'	558	534	4.74
28	A'	448	428	0.10
29	A'	235	225	0.44
30	A"	1035	990	15.81
31	A"	995	952	0.14
32	A"	968	926	0.02
33	A"	926	886	5.18
34	A"	921	882	40.66
35	A"	854	817	0.40
36	A"	799	765	33.70
37	A"	712	681	34.57
38	A"	655	626	0.02
39	A"	446	426	5.83
40	A"	411	393	0.30
41	A"	206	197	1.67
42	A"	26	25	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.559
C2	-1.007	-0.420
C3	-0.688	-1.772
C4	0.647	-2.183
C5	1.658	-1.226
C6	1.336	0.129
C7	-0.278	2.002
C8	-1.473	2.604
H9	-2.052	-0.121
H10	-1.484	-2.512
H11	0.893	-3.242
H12	2.701	-1.533
H13	2.130	0.872
H14	0.611	2.633
H15	-1.550	3.688
H16	-2.412	2.057

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4050	2.4310	2.8178	2.4365	1.4032	1.4691	2.5204	2.1620	3.4116	3.9048	3.4166	2.1532	2.1617	3.4912	2.8390
C2	1.4050		1.3896	2.4177	2.7850	2.4064	2.5292	3.0600	1.0867	2.1462	3.4023	3.8721	3.3935	3.4554	4.1433	2.8472
C3	2.4310	1.3896		1.3964	2.4090	2.7763	3.7962	4.4465	2.1421	1.0873	2.1585	3.3977	3.8645	4.5927	5.5276	4.1992
C4	2.8178	2.4177	1.3964		1.3929	2.4123	4.2861	5.2359	3.3967	2.1563	1.0870	2.1552	3.3964	4.8162	6.2683	5.2281
C5	2.4365	2.7850	2.4090	1.3929		1.3924	3.7641	4.9473	3.8716	3.3959	2.1565	1.0872	2.1502	3.9982	5.8680	5.2290
C6	1.4032	2.4064	2.7763	2.4123	1.3924		2.4725	3.7440	3.3969	3.8636	3.3995	2.1506	1.0883	2.6068	4.5816	4.2144
C7	1.4691	2.5292	3.7962	4.2861	3.7641	2.4725		1.3381	2.7663	4.6726	5.3730	4.6228	2.6606	1.0907	2.1115	2.1343
C8	2.5204	3.0600	4.4465	5.2359	4.9473	3.7440	1.3381		2.7861	5.1169	6.3070	5.8771	3.9984	2.0845	1.0860	1.0870
H9	2.1620	1.0867	2.1421	3.3967	3.8716	3.3969	2.7663	2.7861		2.4582	4.2914	4.9588	4.2989	3.8310	3.8415	2.2070
H10	3.4116	2.1462	1.0873	2.1563	3.3959	3.8636	4.6726	5.1169	2.4582		2.4867	4.2988	4.9518	5.5557	6.2005	4.6624
H11	3.9048	3.4023	2.1585	1.0870	2.1565	3.3995	5.3730	6.3070	4.2914	2.4867		2.4883	4.2959	5.8815	7.3476	6.2449
H12	3.4166	3.8721	3.3977	2.1552	1.0872	2.1506	4.6228	5.8771	4.9588	4.2988	2.4883		2.4713	4.6604	6.7322	6.2473
H13	2.1532	3.3935	3.8645	3.3964	2.1502	1.0883	2.6606	3.9984	4.2989	4.9518	4.2959	2.4713		2.3257	4.6338	4.6944
H14	2.1617	3.4554	4.5927	4.8162	3.9982	2.6068	1.0907	2.0845	3.8310	5.5557	5.8815	4.6604	2.3257		2.4047	3.0776
H15	3.4912	4.1433	5.5276	6.2683	5.8680	4.5816	2.1115	1.0860	3.8415	6.2005	7.3476	6.7322	4.6338	2.4047		1.8449
H16	2.8390	2.8472	4.1992	5.2281	5.2290	4.2144	2.1343	1.0870	2.2070	4.6624	6.2449	6.2473	4.6944	3.0776	1.8449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.890	C1	C2	H9	119.836
C1	C6	C5	121.279	C1	C6	H13	119.050
C1	C7	C8	127.687	C1	C7	H14	114.428
C2	C1	C6	117.940	C2	C1	C7	123.264
C2	C3	C4	120.413	C2	C3	H10	119.609
C3	C2	H9	119.274	C3	C4	C5	119.460
C3	C4	H11	120.216	C4	C3	H10	119.978
C4	C5	C6	120.019	C4	C5	H12	120.186
C5	C4	H11	120.324	C5	C6	H13	119.671
C6	C1	C7	118.796	C6	C5	H12	119.796
C7	C8	H15	120.814	C7	C8	H16	122.978
C8	C7	H14	117.885	H15	C8	H16	116.208

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	0.143
2	C	-0.202
3	C	-0.165
4	C	-0.162
5	C	-0.162
6	C	-0.220
7	C	-0.140
8	C	-0.399
9	H	0.160
10	H	0.164
11	H	0.163
12	H	0.164
13	H	0.161
14	H	0.158
15	H	0.170
16	H	0.166

	x	y	z	Total
	0.078	-0.164	0.000	0.182
CHELPG
AIM
ESP

	x	y	z
x	14.363	-2.714	0.000
y	-2.714	17.588	-0.001
z	0.000	-0.001	4.108

<r²>	276.672
(<r²>)^1/2	16.633

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)