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	hartrees
Energy at 0K	-307.794830
Energy at 298.15K	-307.802513
Nuclear repulsion energy	317.102818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3144	17.29
2	A'	3137	3119	13.87
3	A'	3125	3108	30.82
4	A'	3116	3099	15.16
5	A'	3106	3089	0.14
6	A'	3100	3083	6.90
7	A'	3086	3069	3.77
8	A'	3063	3046	13.96
9	A'	1637	1628	9.21
10	A'	1568	1560	0.40
11	A'	1549	1540	3.15
12	A'	1503	1494	10.49
13	A'	1478	1469	1.93
14	A'	1449	1441	6.90
15	A'	1369	1362	3.86
16	A'	1340	1333	0.11
17	A'	1280	1273	2.08
18	A'	1214	1208	0.36
19	A'	1203	1196	0.19
20	A'	1192	1185	1.91
21	A'	1098	1092	3.51
22	A'	1047	1041	3.19
23	A'	1028	1023	1.79
24	A'	1001	995	0.96
25	A'	770	766	0.32
26	A'	639	636	0.01
27	A'	561	558	3.52
28	A'	446	444	0.08
29	A'	235	234	0.36
30	A"	1005	999	16.65
31	A"	982	976	0.50
32	A"	954	949	0.04
33	A"	901	896	12.01
34	A"	900	896	37.50
35	A"	827	822	0.36
36	A"	779	774	31.27
37	A"	699	695	44.94
38	A"	644	640	1.01
39	A"	435	432	7.66
40	A"	407	405	0.38
41	A"	202	201	2.05
42	A"	48	47	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.566
C2	-1.018	-0.424
C3	-0.693	-1.788
C4	0.656	-2.201
C5	1.677	-1.233
C6	1.351	0.133
C7	-0.283	2.022
C8	-1.492	2.619
H9	-2.066	-0.122
H10	-1.489	-2.534
H11	0.904	-3.263
H12	2.723	-1.542
H13	2.147	0.882
H14	0.612	2.654
H15	-1.585	3.707
H16	-2.428	2.056

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4198	2.4536	2.8428	2.4589	1.4188	1.4835	2.5387	2.1777	3.4391	3.9339	3.4437	2.1698	2.1765	3.5185	2.8488
C2	1.4198		1.4023	2.4406	2.8134	2.4340	2.5538	3.0803	1.0910	2.1621	3.4283	3.9048	3.4237	3.4833	4.1697	2.8528
C3	2.4536	1.4023		1.4099	2.4335	2.8055	3.8319	4.4796	2.1594	1.0915	2.1737	3.4248	3.8979	4.6302	5.5671	4.2176
C4	2.8428	2.4406	1.4099		1.4066	2.4355	4.3255	5.2769	3.4248	2.1708	1.0910	2.1700	3.4246	4.8552	6.3181	5.2560
C5	2.4589	2.8134	2.4335	1.4066		1.4047	3.7994	4.9883	3.9044	3.4230	2.1719	1.0913	2.1671	4.0307	5.9196	5.2597
C6	1.4188	2.4340	2.8055	2.4355	1.4047		2.4976	3.7771	3.4271	3.8970	3.4257	2.1657	1.0924	2.6272	4.6251	4.2401
C7	1.4835	2.5538	3.8319	4.3255	3.7994	2.4976		1.3485	2.7882	4.7129	5.4165	4.6629	2.6838	1.0962	2.1293	2.1447
C8	2.5387	3.0803	4.4796	5.2769	4.9883	3.7771	1.3485		2.8008	5.1536	6.3517	5.9237	4.0321	2.1043	1.0914	1.0922
H9	2.1777	1.0910	2.1594	3.4248	3.9044	3.4271	2.7882	2.8008		2.4802	4.3231	4.9957	4.3309	3.8575	3.8590	2.2077
H10	3.4391	2.1621	1.0915	2.1708	3.4230	3.8970	4.7129	5.1536	2.4802		2.5021	4.3279	4.9894	5.5979	6.2418	4.6851
H11	3.9339	3.4283	2.1737	1.0910	2.1719	3.4257	5.4165	6.3517	4.3231	2.5021		2.5040	4.3275	5.9245	7.4010	6.2764
H12	3.4437	3.9048	3.4248	2.1700	1.0913	2.1657	4.6629	5.9237	4.9957	4.3279	2.5040		2.4923	4.6979	6.7908	6.2834
H13	2.1698	3.4237	3.8979	3.4246	2.1671	1.0924	2.6838	4.0321	4.3309	4.9894	4.3275	2.4923		2.3442	4.6799	4.7225
H14	2.1765	3.4833	4.6302	4.8552	4.0307	2.6272	1.0962	2.1043	3.8575	5.5979	5.9245	4.6979	2.3442		2.4359	3.0980
H15	3.5185	4.1697	5.5671	6.3181	5.9196	4.6251	2.1293	1.0914	3.8590	6.2418	7.4010	6.7908	4.6799	2.4359		1.8537
H16	2.8488	2.8528	4.2176	5.2560	5.2597	4.2401	2.1447	1.0922	2.2077	4.6851	6.2764	6.2834	4.7225	3.0980	1.8537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.781	C1	C2	H9	119.728
C1	C6	C5	121.126	C1	C6	H13	118.978
C1	C7	C8	127.321	C1	C7	H14	114.235
C2	C1	C6	118.071	C2	C1	C7	123.180
C2	C3	C4	120.419	C2	C3	H10	119.704
C3	C2	H9	119.491	C3	C4	C5	119.536
C3	C4	H11	120.177	C4	C3	H10	119.878
C4	C5	C6	120.067	C4	C5	H12	120.086
C5	C4	H11	120.287	C5	C6	H13	119.896
C6	C1	C7	118.749	C6	C5	H12	119.848
C7	C8	H15	121.179	C7	C8	H16	122.634
C8	C7	H14	118.443	H15	C8	H16	116.187

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: BLYP/3-21G

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	0.012
2	C	-0.178
3	C	-0.159
4	C	-0.162
5	C	-0.161
6	C	-0.169
7	C	-0.157
8	C	-0.349
9	H	0.163
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.160
14	H	0.164
15	H	0.174
16	H	0.170

	x	y	z	Total
	0.057	-0.132	0.000	0.144
CHELPG
AIM
ESP

	x	y	z
x	14.041	-2.775	-0.000
y	-2.775	17.509	-0.001
z	-0.000	-0.001	3.044

<r²>	281.364
(<r²>)^1/2	16.774

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)