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	hartrees
Energy at 0K	-307.949835
Energy at 298.15K	-307.957717
Nuclear repulsion energy	319.495908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3130	14.72
2	A'	3220	3107	10.41
3	A'	3209	3097	25.03
4	A'	3201	3088	12.18
5	A'	3191	3079	0.12
6	A'	3184	3072	6.64
7	A'	3167	3056	2.51
8	A'	3148	3038	12.01
9	A'	1700	1641	8.83
10	A'	1633	1575	0.80
11	A'	1610	1554	3.48
12	A'	1551	1496	13.09
13	A'	1519	1466	2.70
14	A'	1493	1441	9.08
15	A'	1409	1360	3.63
16	A'	1377	1329	0.15
17	A'	1315	1269	2.38
18	A'	1248	1205	0.49
19	A'	1235	1192	1.01
20	A'	1230	1186	1.40
21	A'	1132	1092	4.05
22	A'	1079	1041	3.28
23	A'	1062	1025	2.53
24	A'	1035	998	1.01
25	A'	795	768	0.35
26	A'	659	636	0.02
27	A'	578	558	3.62
28	A'	460	444	0.08
29	A'	242	234	0.35
30	A"	1045	1008	14.56
31	A"	1031	994	1.66
32	A"	1003	968	0.07
33	A"	954	920	53.88
34	A"	945	912	4.80
35	A"	864	834	0.37
36	A"	812	783	36.14
37	A"	726	700	50.05
38	A"	668	644	0.99
39	A"	451	435	8.83
40	A"	422	407	0.47
41	A"	208	200	2.39
42	A"	33	32	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.560
C2	-1.008	-0.422
C3	-0.683	-1.776
C4	0.656	-2.182
C5	1.667	-1.220
C6	1.341	0.136
C7	-0.287	2.008
C8	-1.489	2.593
H9	-2.050	-0.125
H10	-1.473	-2.519
H11	0.906	-3.237
H12	2.708	-1.524
H13	2.129	0.882
H14	0.599	2.641
H15	-1.588	3.673
H16	-2.416	2.028

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4077	2.4341	2.8199	2.4390	1.4064	1.4762	2.5200	2.1613	3.4129	3.9036	3.4171	2.1535	2.1652	3.4943	2.8265
C2	1.4077		1.3923	2.4221	2.7916	2.4143	2.5354	3.0537	1.0837	2.1471	3.4034	3.8756	3.3975	3.4592	4.1361	2.8260
C3	2.4341	1.3923		1.3990	2.4148	2.7840	3.8051	4.4431	2.1441	1.0841	2.1578	3.3996	3.8692	4.5992	5.5237	4.1803
C4	2.8199	2.4221	1.3990		1.3958	2.4172	4.2954	5.2352	3.3996	2.1552	1.0837	2.1544	3.3996	4.8236	6.2704	5.2118
C5	2.4390	2.7916	2.4148	1.3958		1.3946	3.7737	4.9501	3.8752	3.3978	2.1560	1.0840	2.1517	4.0060	5.8767	5.2172
C6	1.4064	2.4143	2.7840	2.4172	1.3946		2.4810	3.7480	3.4008	3.8681	3.4009	2.1505	1.0851	2.6126	4.5921	4.2060
C7	1.4762	2.5354	3.8051	4.2954	3.7737	2.4810		1.3370	2.7672	4.6796	5.3791	4.6311	2.6661	1.0886	2.1126	2.1286
C8	2.5200	3.0537	4.4431	5.2352	4.9501	3.7480	1.3370		2.7749	5.1117	6.3027	5.8795	4.0030	2.0888	1.0842	1.0849
H9	2.1613	1.0837	2.1441	3.3996	3.8752	3.4008	2.7672	2.7749		2.4626	4.2920	4.9592	4.2987	3.8294	3.8254	2.1835
H10	3.4129	2.1471	1.0841	2.1552	3.3978	3.8681	4.6796	5.1117	2.4626		2.4842	4.2968	4.9533	5.5599	6.1925	4.6434
H11	3.9036	3.4034	2.1578	1.0837	2.1560	3.4009	5.3791	6.3027	4.2920	2.4842		2.4860	4.2965	5.8859	7.3459	6.2249
H12	3.4171	3.8756	3.3996	2.1544	1.0840	2.1505	4.6311	5.8795	4.9592	4.2968	2.4860		2.4744	4.6687	6.7426	6.2343
H13	2.1535	3.3975	3.8692	3.3996	2.1517	1.0851	2.6661	4.0030	4.2987	4.9533	4.2965	2.4744		2.3319	4.6486	4.6873
H14	2.1652	3.4592	4.5992	4.8236	4.0060	2.6126	1.0886	2.0888	3.8294	5.5599	5.8859	4.6687	2.3319		2.4181	3.0761
H15	3.4943	4.1361	5.5237	6.2704	5.8767	4.5921	2.1126	1.0842	3.8254	6.1925	7.3459	6.7426	4.6486	2.4181		1.8412
H16	2.8265	2.8260	4.1803	5.2118	5.2172	4.2060	2.1286	1.0849	2.1835	4.6434	6.2249	6.2343	4.6873	3.0761	1.8412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.757	C1	C2	H9	119.779
C1	C6	C5	121.091	C1	C6	H13	119.043
C1	C7	C8	127.148	C1	C7	H14	114.324
C2	C1	C6	118.171	C2	C1	C7	123.061
C2	C3	C4	120.390	C2	C3	H10	119.710
C3	C2	H9	119.465	C3	C4	C5	119.540
C3	C4	H11	120.177	C4	C3	H10	119.901
C4	C5	C6	120.052	C4	C5	H12	120.105
C5	C4	H11	120.283	C5	C6	H13	119.866
C6	C1	C7	118.767	C6	C5	H12	119.843
C7	C8	H15	121.158	C7	C8	H16	122.677
C8	C7	H14	118.528	H15	C8	H16	116.166

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3LYP/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	-0.014
2	C	-0.193
3	C	-0.181
4	C	-0.186
5	C	-0.183
6	C	-0.186
7	C	-0.171
8	C	-0.375
9	H	0.186
10	H	0.187
11	H	0.187
12	H	0.187
13	H	0.183
14	H	0.185
15	H	0.190
16	H	0.185

	x	y	z	Total
	0.054	-0.120	0.000	0.132
CHELPG
AIM
ESP

	x	y	z
x	13.690	-2.612	0.000
y	-2.612	16.643	0.000
z	0.000	0.000	2.982

<r²>	277.479
(<r²>)^1/2	16.658

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)