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	hartrees
Energy at 0K	-309.776004
Energy at 298.15K	-309.783779
HF Energy	-309.776004
Nuclear repulsion energy	320.483836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3119	14.04
2	A	3187	3086	16.21
3	A	3177	3076	35.23
4	A	3169	3068	12.80
5	A	3158	3058	0.42
6	A	3151	3051	8.83
7	A	3141	3041	4.04
8	A	3126	3027	15.37
9	A	1685	1631	13.14
10	A	1640	1588	1.09
11	A	1616	1565	2.92
12	A	1530	1481	9.49
13	A	1486	1438	3.62
14	A	1457	1411	5.81
15	A	1362	1319	1.43
16	A	1352	1309	1.90
17	A	1324	1282	1.84
18	A	1227	1188	1.48
19	A	1202	1163	0.09
20	A	1179	1142	0.15
21	A	1109	1074	4.54
22	A	1052	1019	0.20
23	A	1037	1004	5.06
24	A	1035	1002	16.32
25	A	1014	982	0.22
26	A	1003	971	0.30
27	A	984	953	0.00
28	A	935	905	31.72
29	A	933	904	8.09
30	A	856	829	0.31
31	A	800	775	31.25
32	A	783	758	0.11
33	A	712	689	38.73
34	A	657	636	0.04
35	A	624	604	0.06
36	A	551	534	5.19
37	A	443	429	8.30
38	A	440	426	0.10
39	A	408	395	0.27
40	A	222	215	0.45
41	A	206	199	1.88
42	A	51	49	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.512	-0.223	-0.061
C2	0.013	1.086	-0.085
C3	-1.354	1.326	-0.028
C4	-2.253	0.262	0.050
C5	-1.772	-1.043	0.063
C6	-0.402	-1.281	0.003
C7	1.953	-0.521	-0.103
C8	2.949	0.333	0.137
H9	0.699	1.922	-0.164
H10	-1.721	2.345	-0.052
H11	-3.319	0.452	0.091
H12	-2.461	-1.877	0.117
H13	-0.033	-2.301	0.013
H14	2.196	-1.555	-0.338
H15	3.983	0.014	0.082
H16	2.777	1.370	0.402

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4016	2.4253	2.8098	2.4298	1.4001	1.4714	2.5072	2.1553	3.4036	3.8934	3.4075	2.1498	2.1642	3.4815	2.8078
C2	1.4016		1.3885	2.4146	2.7820	2.4052	2.5194	3.0394	1.0838	2.1430	3.3962	3.8659	3.3893	3.4357	4.1154	2.8213
C3	2.4253	1.3885		1.3946	2.4069	2.7753	3.7879	4.4188	2.1417	1.0840	2.1538	3.3921	3.8602	4.5817	5.4963	4.1536
C4	2.8098	2.4146	1.3946		1.3914	2.4105	4.2806	5.2032	3.3928	2.1519	1.0836	2.1509	3.3917	4.8212	6.2407	5.1629
C5	2.4298	2.7820	2.4069	1.3914		1.3913	3.7642	4.9177	3.8657	3.3904	2.1520	1.0839	2.1470	4.0204	5.8507	5.1607
C6	1.4001	2.4052	2.7753	2.4105	1.3913		2.4766	3.7222	3.3910	3.8592	3.3943	2.1467	1.0849	2.6345	4.5730	4.1594
C7	1.4714	2.5194	3.7879	4.2806	3.7642	2.4766		1.3343	2.7466	4.6600	5.3642	4.6227	2.6689	1.0873	2.1078	2.1246
C8	2.5072	3.0394	4.4188	5.2032	4.9177	3.7222	1.3343		2.7709	5.0887	6.2693	5.8445	3.9808	2.0871	1.0831	1.0843
H9	2.1553	1.0838	2.1417	3.3928	3.8657	3.3910	2.7466	2.7709		2.4593	4.2856	4.9495	4.2895	3.7889	3.8056	2.2236
H10	3.4036	2.1430	1.0840	2.1519	3.3904	3.8592	4.6600	5.0887	2.4593		2.4812	4.2902	4.9441	5.5347	6.1631	4.6251
H11	3.8934	3.3962	2.1538	1.0836	2.1520	3.3943	5.3642	6.2693	4.2856	2.4812		2.4826	4.2881	5.8844	7.3149	6.1729
H12	3.4075	3.8659	3.3921	2.1509	1.0839	2.1467	4.6227	5.8445	4.9495	4.2902	2.4826		2.4675	4.6905	6.7161	6.1704
H13	2.1498	3.3893	3.8602	3.3917	2.1470	1.0849	2.6689	3.9808	4.2895	4.9441	4.2881	2.4675		2.3764	4.6359	4.6401
H14	2.1642	3.4357	4.5817	4.8212	4.0204	2.6345	1.0873	2.0871	3.7889	5.5347	5.8844	4.6905	2.3764		2.4148	3.0727
H15	3.4815	4.1154	5.4963	6.2407	5.8507	4.5730	2.1078	1.0831	3.8056	6.1631	7.3149	6.7161	4.6359	2.4148		1.8422
H16	2.8078	2.8213	4.1536	5.1629	5.1607	4.1594	2.1246	1.0843	2.2236	4.6251	6.1729	6.1704	4.6401	3.0727	1.8422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.736	C1	C2	H9	119.719
C1	C6	C5	121.025	C1	C6	H13	119.251
C1	C7	C8	126.593	C1	C7	H14	114.696
C2	C1	C6	118.298	C2	C1	C7	122.528
C2	C3	C4	120.360	C2	C3	H10	119.656
C3	C2	H9	119.538	C3	C4	C5	119.520
C3	C4	H11	120.189	C4	C3	H10	119.982
C4	C5	C6	120.053	C4	C5	H12	120.171
C5	C4	H11	120.288	C5	C6	H13	119.722
C6	C1	C7	119.174	C6	C5	H12	119.776
C7	C8	H15	121.018	C7	C8	H16	122.563
C8	C7	H14	118.702	H15	C8	H16	116.418

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: TPSSh/cc-pVTZ

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	0.064
2	C	-0.065
3	C	-0.095
4	C	-0.090
5	C	-0.095
6	C	-0.088
7	C	-0.072
8	C	-0.224
9	H	0.071
10	H	0.088
11	H	0.090
12	H	0.088
13	H	0.070
14	H	0.077
15	H	0.097
16	H	0.084

	x	y	z	Total
	0.195	0.001	0.000	0.195
CHELPG
AIM
ESP

	x	y	z
x	20.620	-0.708	0.000
y	-0.708	14.049	-0.000
z	0.000	-0.000	6.593

<r²>	276.257
(<r²>)^1/2	16.621

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)