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	hartrees
Energy at 0K	-309.517721
Energy at 298.15K	-309.525491
Nuclear repulsion energy	320.196037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3141	10.36
2	A'	3225	3100	12.80
3	A'	3214	3090	26.10
4	A'	3206	3082	8.59
5	A'	3195	3071	0.46
6	A'	3187	3064	8.45
7	A'	3174	3051	1.95
8	A'	3163	3040	13.61
9	A'	1722	1655	8.64
10	A'	1680	1615	1.85
11	A'	1653	1589	2.08
12	A'	1531	1472	10.36
13	A'	1483	1425	6.00
14	A'	1442	1386	4.90
15	A'	1391	1337	1.29
16	A'	1330	1278	1.94
17	A'	1309	1258	2.05
18	A'	1234	1186	2.10
19	A'	1186	1140	0.30
20	A'	1167	1122	0.14
21	A'	1110	1067	4.88
22	A'	1061	1020	1.41
23	A'	1034	994	5.75
24	A'	1010	971	0.18
25	A'	791	761	0.12
26	A'	623	599	0.03
27	A'	555	534	5.10
28	A'	445	427	0.07
29	A'	245	235	0.61
30	A"	1031	991	11.45
31	A"	1009	970	0.50
32	A"	988	950	0.00
33	A"	937	900	1.37
34	A"	925	889	33.38
35	A"	857	823	0.26
36	A"	805	773	23.55
37	A"	713	685	32.78
38	A"	656	631	0.05
39	A"	445	428	6.69
40	A"	409	394	0.25
41	A"	206	198	1.60
42	A"	33	31	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.559
C2	-1.004	-0.420
C3	-0.682	-1.770
C4	0.652	-2.177
C5	1.660	-1.219
C6	1.334	0.133
C7	-0.283	1.999
C8	-1.482	2.590
H9	-2.052	-0.121
H10	-1.479	-2.514
H11	0.900	-3.239
H12	2.706	-1.525
H13	2.129	0.882
H14	0.607	2.637
H15	-1.567	3.677
H16	-2.414	2.025

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4028	2.4270	2.8131	2.4323	1.4003	1.4674	2.5140	2.1623	3.4106	3.9034	3.4160	2.1529	2.1641	3.4891	2.8244
C2	1.4028		1.3877	2.4144	2.7810	2.4028	2.5247	3.0482	1.0901	2.1468	3.4018	3.8715	3.3926	3.4553	4.1354	2.8226
C3	2.4270	1.3877		1.3944	2.4056	2.7724	3.7903	4.4330	2.1440	1.0906	2.1590	3.3970	3.8641	4.5911	5.5181	4.1716
C4	2.8131	2.4144	1.3944		1.3910	2.4093	4.2798	5.2232	3.3971	2.1576	1.0903	2.1556	3.3971	4.8141	6.2604	5.2018
C5	2.4323	2.7810	2.4056	1.3910		1.3908	3.7588	4.9373	3.8710	3.3958	2.1581	1.0905	2.1524	3.9965	5.8633	5.2077
C6	1.4003	2.4028	2.7724	2.4093	1.3908		2.4688	3.7369	3.3960	3.8630	3.4000	2.1527	1.0917	2.6066	4.5795	4.1986
C7	1.4674	2.5247	3.7903	4.2798	3.7588	2.4688		1.3368	2.7620	4.6690	5.3701	4.6212	2.6576	1.0943	2.1128	2.1320
C8	2.5140	3.0482	4.4330	5.2232	4.9373	3.7369	1.3368		2.7710	5.1041	6.2971	5.8716	3.9940	2.0891	1.0897	1.0909
H9	2.1623	1.0901	2.1440	3.3971	3.8710	3.3960	2.7620	2.7710		2.4602	4.2941	4.9615	4.2997	3.8311	3.8287	2.1763
H10	3.4106	2.1468	1.0906	2.1576	3.3958	3.8630	4.6690	5.1041	2.4602		2.4879	4.3009	4.9547	5.5569	6.1910	4.6338
H11	3.9034	3.4018	2.1590	1.0903	2.1581	3.4000	5.3701	6.2971	4.2941	2.4879		2.4896	4.2999	5.8828	7.3426	6.2205
H12	3.4160	3.8715	3.3970	2.1556	1.0905	2.1527	4.6212	5.8716	4.9615	4.3009	2.4896		2.4754	4.6613	6.7322	6.2309
H13	2.1529	3.3926	3.8641	3.3971	2.1524	1.0917	2.6576	3.9940	4.2997	4.9547	4.2999	2.4754		2.3226	4.6336	4.6846
H14	2.1641	3.4553	4.5911	4.8141	3.9965	2.6066	1.0943	2.0891	3.8311	5.5569	5.8828	4.6613	2.3226		2.4102	3.0827
H15	3.4891	4.1354	5.5181	6.2604	5.8633	4.5795	2.1128	1.0897	3.8287	6.1910	7.3426	6.7322	4.6336	2.4102		1.8564
H16	2.8244	2.8226	4.1716	5.2018	5.2077	4.1986	2.1320	1.0909	2.1763	4.6338	6.2205	6.2309	4.6846	3.0827	1.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.858	C1	C2	H9	119.792
C1	C6	C5	121.252	C1	C6	H13	119.003
C1	C7	C8	127.348	C1	C7	H14	114.513
C2	C1	C6	118.005	C2	C1	C7	123.183
C2	C3	C4	120.415	C2	C3	H10	119.571
C3	C2	H9	119.349	C3	C4	C5	119.455
C3	C4	H11	120.170	C4	C3	H10	120.013
C4	C5	C6	120.015	C4	C5	H12	120.123
C5	C4	H11	120.375	C5	C6	H13	119.745
C6	C1	C7	118.813	C6	C5	H12	119.862
C7	C8	H15	120.752	C7	C8	H16	122.530
C8	C7	H14	118.138	H15	C8	H16	116.718

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B1B95/cc-pVDZ

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	-0.025
2	C	0.002
3	C	0.027
4	C	0.017
5	C	0.022
6	C	0.011
7	C	-0.034
8	C	0.016
9	H	-0.022
10	H	-0.012
11	H	-0.012
12	H	-0.011
13	H	-0.022
14	H	-0.014
15	H	0.031
16	H	0.025

	x	y	z	Total
	0.061	-0.154	0.000	0.165
CHELPG
AIM
ESP

	x	y	z
x	14.963	-2.709	0.000
y	-2.709	18.123	0.000
z	0.000	0.000	4.781

<r²>	276.309
(<r²>)^1/2	16.623

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)