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	hartrees
Energy at 0K	-307.503244
Energy at 298.15K	-307.511580
Nuclear repulsion energy	320.107191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3440	3098	34.34
2	A'	3419	3078	16.36
3	A'	3407	3067	52.43
4	A'	3395	3057	36.34
5	A'	3382	3045	0.20
6	A'	3374	3038	12.92
7	A'	3356	3022	12.22
8	A'	3339	3006	13.73
9	A'	1840	1657	11.50
10	A'	1797	1618	7.70
11	A'	1767	1591	6.63
12	A'	1661	1496	20.51
13	A'	1616	1455	2.12
14	A'	1590	1431	13.18
15	A'	1501	1352	3.02
16	A'	1460	1315	0.12
17	A'	1377	1240	4.89
18	A'	1326	1194	0.45
19	A'	1323	1192	2.02
20	A'	1277	1150	0.76
21	A'	1203	1083	6.45
22	A'	1150	1035	3.32
23	A'	1127	1014	5.08
24	A'	1091	982	1.65
25	A'	841	758	0.28
26	A'	690	621	0.04
27	A'	611	550	4.67
28	A'	482	434	0.10
29	A'	256	231	0.33
30	A"	1159	1043	4.56
31	A"	1150	1035	0.86
32	A"	1135	1022	0.37
33	A"	1101	991	103.12
34	A"	1069	963	0.42
35	A"	979	882	0.55
36	A"	903	813	68.67
37	A"	799	719	67.68
38	A"	732	660	0.02
39	A"	502	452	15.79
40	A"	460	414	0.40
41	A"	229	206	3.68
42	A"	41	37	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.555
C2	-1.006	-0.423
C3	-0.684	-1.776
C4	0.653	-2.185
C5	1.662	-1.224
C6	1.335	0.132
C7	-0.284	2.009
C8	-1.480	2.605
H9	-2.038	-0.133
H10	-1.467	-2.509
H11	0.898	-3.228
H12	2.691	-1.524
H13	2.120	0.864
H14	0.591	2.635
H15	-1.559	3.675
H16	-2.407	2.063

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4031	2.4293	2.8163	2.4342	1.4001	1.4817	2.5282	2.1512	3.3970	3.8886	3.4007	2.1422	2.1625	3.4878	2.8402
C2	1.4031		1.3911	2.4200	2.7856	2.4058	2.5368	3.0645	1.0717	2.1364	3.3910	3.8581	3.3807	3.4500	4.1351	2.8533
C3	2.4293	1.3911		1.3975	2.4096	2.7775	3.8062	4.4527	2.1292	1.0726	2.1476	3.3845	3.8511	4.5917	5.5210	4.2081
C4	2.8163	2.4200	1.3975		1.3933	2.4149	4.2972	5.2428	3.3836	2.1443	1.0723	2.1431	3.3834	4.8202	6.2632	5.2348
C5	2.4342	2.7856	2.4096	1.3933		1.3946	3.7735	4.9525	3.8572	3.3823	2.1450	1.0725	2.1376	4.0048	5.8626	5.2303
C6	1.4001	2.4058	2.7775	2.4149	1.3946		2.4790	3.7465	3.3832	3.8501	3.3886	2.1406	1.0736	2.6114	4.5745	4.2104
C7	1.4817	2.5368	3.8062	4.2972	3.7735	2.4790		1.3356	2.7685	4.6703	5.3694	4.6192	2.6629	1.0762	2.0975	2.1230
C8	2.5282	3.0645	4.4527	5.2428	4.9525	3.7465	1.3356		2.7944	5.1139	6.2994	5.8689	3.9984	2.0709	1.0732	1.0737
H9	2.1512	1.0717	2.1292	3.3836	3.8572	3.3832	2.7685	2.7944		2.4435	4.2665	4.9297	4.2759	3.8178	3.8385	2.2270
H10	3.3970	2.1364	1.0726	2.1443	3.3823	3.8501	4.6703	5.1139	2.4435		2.4722	4.2733	4.9237	5.5405	6.1849	4.6677
H11	3.8886	3.3910	2.1476	1.0723	2.1450	3.3886	5.3694	6.2994	4.2665	2.4722		2.4740	4.2710	5.8717	7.3278	6.2389
H12	3.4007	3.8581	3.3845	2.1431	1.0725	2.1406	4.6192	5.8689	4.9297	4.2733	2.4740		2.4554	4.6593	6.7150	6.2335
H13	2.1422	3.3807	3.8511	3.3834	2.1376	1.0736	2.6629	3.9984	4.2759	4.9237	4.2710	2.4554		2.3397	4.6295	4.6826
H14	2.1625	3.4500	4.5917	4.8202	4.0048	2.6114	1.0762	2.0709	3.8178	5.5405	5.8717	4.6593	2.3397		2.3879	3.0518
H15	3.4878	4.1351	5.5210	6.2632	5.8626	4.5745	2.0975	1.0732	3.8385	6.1849	7.3278	6.7150	4.6295	2.3879		1.8216
H16	2.8402	2.8533	4.2081	5.2348	5.2303	4.2104	2.1230	1.0737	2.2270	4.6677	6.2389	6.2335	4.6826	3.0518	1.8216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.771	C1	C2	H9	120.143
C1	C6	C5	121.147	C1	C6	H13	119.411
C1	C7	C8	127.560	C1	C7	H14	114.506
C2	C1	C6	118.236	C2	C1	C7	123.110
C2	C3	C4	120.406	C2	C3	H10	119.695
C3	C2	H9	119.086	C3	C4	C5	119.401
C3	C4	H11	120.240	C4	C3	H10	119.899
C4	C5	C6	120.039	C4	C5	H12	120.156
C5	C4	H11	120.359	C5	C6	H13	119.443
C6	C1	C7	118.654	C6	C5	H12	119.804
C7	C8	H15	120.705	C7	C8	H16	123.204
C8	C7	H14	117.934	H15	C8	H16	116.091

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: HF/SDD

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	0.391
2	C	-0.330
3	C	-0.224
4	C	-0.227
5	C	-0.226
6	C	-0.344
7	C	-0.127
8	C	-0.524
9	H	0.207
10	H	0.211
11	H	0.216
12	H	0.212
13	H	0.211
14	H	0.184
15	H	0.192
16	H	0.178

	x	y	z	Total
	0.085	-0.149	0.000	0.172
CHELPG
AIM
ESP

	x	y	z
x	14.150	-2.726	0.000
y	-2.726	15.983	0.000
z	0.000	0.000	4.934

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)