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	hartrees
Energy at 0K	-307.609822
Energy at 298.15K	-307.618080
Nuclear repulsion energy	321.416520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3402	3076	17.60
2	A	3376	3052	8.21
3	A	3368	3045	34.18
4	A	3357	3035	26.65
5	A	3346	3025	0.65
6	A	3338	3018	7.97
7	A	3326	3008	4.50
8	A	3314	2996	10.19
9	A	1846	1669	13.48
10	A	1796	1624	7.49
11	A	1765	1596	4.61
12	A	1659	1500	14.52
13	A	1606	1452	3.55
14	A	1573	1422	6.86
15	A	1474	1333	1.55
16	A	1439	1301	0.75
17	A	1347	1218	3.43
18	A	1304	1179	0.58
19	A	1296	1172	0.04
20	A	1220	1103	2.65
21	A	1183	1070	3.17
22	A	1136	1027	2.26
23	A	1130	1022	10.60
24	A	1121	1014	2.93
25	A	1116	1009	5.29
26	A	1104	998	0.07
27	A	1084	980	0.81
28	A	1065	963	65.18
29	A	1037	938	3.00
30	A	949	858	0.25
31	A	872	788	59.31
32	A	836	756	1.69
33	A	775	701	51.25
34	A	715	646	0.35
35	A	677	612	0.05
36	A	601	544	6.60
37	A	502	454	9.93
38	A	459	415	2.58
39	A	452	409	0.20
40	A	252	228	1.30
41	A	213	193	2.06
42	A	58	52	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.508	-0.212	-0.067
C2	-0.001	1.087	-0.094
C3	-1.365	1.315	-0.031
C4	-2.252	0.249	0.054
C5	-1.761	-1.046	0.069
C6	-0.394	-1.272	0.004
C7	1.959	-0.507	-0.117
C8	2.951	0.328	0.154
H9	0.668	1.924	-0.181
H10	-1.737	2.324	-0.056
H11	-3.311	0.429	0.101
H12	-2.438	-1.880	0.130
H13	-0.023	-2.282	0.017
H14	2.206	-1.520	-0.390
H15	3.974	0.004	0.086
H16	2.788	1.346	0.460

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3959	2.4167	2.8007	2.4210	1.3930	1.4811	2.5118	2.1456	3.3872	3.8762	3.3906	2.1386	2.1679	3.4759	2.8120
C2	1.3959		1.3840	2.4064	2.7704	2.3936	2.5260	3.0577	1.0747	2.1320	3.3807	3.8461	3.3715	3.4291	4.1233	2.8553
C3	2.4167	1.3840		1.3893	2.3961	2.7633	3.7907	4.4305	2.1269	1.0758	2.1427	3.3741	3.8398	4.5738	5.4979	4.1816
C4	2.8007	2.4064	1.3893		1.3853	2.4020	4.2812	5.2041	3.3740	2.1402	1.0755	2.1386	3.3734	4.8172	6.2304	5.1738
C5	2.4210	2.7704	2.3961	1.3853		1.3874	3.7631	4.9088	3.8448	3.3722	2.1401	1.0757	2.1338	4.0220	5.8301	5.1546
C6	1.3930	2.3936	2.7633	2.4020	1.3874		2.4766	3.7105	3.3728	3.8391	3.3786	2.1364	1.0764	2.6415	4.5507	4.1457
C7	1.4811	2.5260	3.7907	4.2812	3.7631	2.4766		1.3249	2.7532	4.6556	5.3567	4.6125	2.6639	1.0783	2.0888	2.1110
C8	2.5118	3.0577	4.4305	5.2041	4.9088	3.7105	1.3249		2.8057	5.0993	6.2629	5.8235	3.9593	2.0656	1.0751	1.0756
H9	2.1456	1.0747	2.1269	3.3740	3.8448	3.3728	2.7532	2.8057		2.4410	4.2597	4.9205	4.2674	3.7783	3.8322	2.2892
H10	3.3872	2.1320	1.0758	2.1402	3.3722	3.8391	4.6556	5.0993	2.4410		2.4682	4.2657	4.9155	5.5173	6.1654	4.6581
H11	3.8762	3.3807	2.1427	1.0755	2.1401	3.3786	5.3567	6.2629	4.2597	2.4682		2.4688	4.2630	5.8724	7.2972	6.1782
H12	3.3906	3.8461	3.3741	2.1386	1.0757	2.1364	4.6125	5.8235	4.9205	4.2657	2.4688		2.4510	4.6871	6.6828	6.1505
H13	2.1386	3.3715	3.8398	3.3734	2.1338	1.0764	2.6639	3.9593	4.2674	4.9155	4.2630	2.4510		2.3907	4.6050	4.6116
H14	2.1679	3.4291	4.5738	4.8172	4.0220	2.6415	1.0783	2.0656	3.7783	5.5173	5.8724	4.6871	2.3907		2.3821	3.0462
H15	3.4759	4.1233	5.4979	6.2304	5.8301	4.5507	2.0888	1.0751	3.8322	6.1654	7.2972	6.6828	4.6050	2.3821		1.8294
H16	2.8120	2.8553	4.1816	5.1738	5.1546	4.1457	2.1110	1.0756	2.2892	4.6581	6.1782	6.1505	4.6116	3.0462	1.8294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.760	C1	C2	H9	119.996
C1	C6	C5	121.086	C1	C6	H13	119.444
C1	C7	C8	126.961	C1	C7	H14	114.865
C2	C1	C6	118.247	C2	C1	C7	122.775
C2	C3	C4	120.388	C2	C3	H10	119.639
C3	C2	H9	119.237	C3	C4	C5	119.446
C3	C4	H11	120.230	C4	C3	H10	119.971
C4	C5	C6	120.066	C4	C5	H12	120.166
C5	C4	H11	120.323	C5	C6	H13	119.468
C6	C1	C7	118.977	C6	C5	H12	119.768
C7	C8	H15	120.647	C7	C8	H16	122.797
C8	C7	H14	118.164	H15	C8	H16	116.553

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: HF/6-31+G**

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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Number	Element	Mulliken
1	C	0.348
2	C	-0.320
3	C	-0.184
4	C	-0.204
5	C	-0.130
6	C	-0.205
7	C	-0.412
8	C	-0.162
9	H	0.165
10	H	0.168
11	H	0.169
12	H	0.168
13	H	0.165
14	H	0.151
15	H	0.147
16	H	0.137

	x	y	z	Total
	-0.132	-0.015	-0.001	0.133
CHELPG
AIM
ESP

	x	y	z
x	18.712	0.982	0.169
y	0.982	13.568	0.131
z	0.169	0.131	7.999

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)