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	hartrees
Energy at 0K	-308.160969
Energy at 298.15K	-308.168486
HF Energy	-307.492019
Nuclear repulsion energy	313.914851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3135	29.79
2	A	3208	3089	22.90
3	A	3191	3073	53.29
4	A	3179	3062	18.93
5	A	3164	3048	0.72
6	A	3157	3040	12.05
7	A	3153	3037	7.39
8	A	3139	3023	16.63
9	A	1650	1589	6.41
10	A	1611	1552	3.52
11	A	1587	1528	2.96
12	A	1512	1456	10.70
13	A	1487	1432	0.88
14	A	1455	1401	8.07
15	A	1374	1323	0.14
16	A	1366	1315	2.16
17	A	1329	1280	0.57
18	A	1227	1182	2.00
19	A	1223	1178	0.28
20	A	1199	1155	0.06
21	A	1101	1060	5.67
22	A	1048	1009	3.34
23	A	1034	996	6.85
24	A	998	961	1.80
25	A	988	951	35.30
26	A	882	850	0.06
27	A	876	844	0.20
28	A	853	822	56.68
29	A	844	813	0.79
30	A	803	773	0.25
31	A	771	743	0.77
32	A	743	716	62.54
33	A	665	640	49.13
34	A	634	610	0.39
35	A	626	603	0.25
36	A	560	539	4.20
37	A	458	441	8.23
38	A	408	393	4.47
39	A	395	381	0.10
40	A	231	222	1.28
41	A	185	179	1.99
42	A	70	67	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.526	-0.227	-0.090
C2	0.013	1.111	-0.131
C3	-1.387	1.353	-0.042
C4	-2.300	0.264	0.074
C5	-1.802	-1.072	0.095
C6	-0.403	-1.313	0.007
C7	1.995	-0.518	-0.166
C8	2.999	0.335	0.218
H9	0.702	1.953	-0.252
H10	-1.763	2.381	-0.078
H11	-3.377	0.452	0.136
H12	-2.496	-1.914	0.174
H13	-0.024	-2.341	0.027
H14	2.269	-1.507	-0.558
H15	4.049	0.047	0.119
H16	2.794	1.321	0.646

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4333	2.4812	2.8730	2.4838	1.4322	1.4996	2.5541	2.1929	3.4695	3.9676	3.4718	2.1877	2.2125	3.5398	2.8426
C2	1.4333		1.4228	2.4715	2.8477	2.4628	2.5659	3.1048	1.0948	2.1835	3.4631	3.9423	3.4558	3.4822	4.1815	2.8952
C3	2.4812	1.4228		1.4264	2.4641	2.8421	3.8667	4.5094	2.1827	1.0948	2.1919	3.4578	3.9382	4.6700	5.5925	4.2369
C4	2.8730	2.4715	1.4264		1.4255	2.4678	4.3723	5.3010	3.4597	2.1891	1.0946	2.1895	3.4597	4.9407	6.3528	5.2338
C5	2.4838	2.8477	2.4641	1.4255		1.4230	3.8464	5.0041	3.9420	3.4569	2.1912	1.0947	2.1862	4.1462	5.9573	5.2109
C6	1.4322	2.4628	2.8421	2.4678	1.4230		2.5320	3.7850	3.4572	3.9368	3.4604	2.1850	1.0962	2.7376	4.6560	4.1907
C7	1.4996	2.5659	3.8667	4.3723	3.8464	2.5320		1.3715	2.7904	4.7467	5.4668	4.7160	2.7271	1.0983	2.1492	2.1629
C8	2.5541	3.1048	4.5094	5.3010	5.0041	3.7850	1.3715		2.8490	5.1909	6.3767	5.9376	4.0408	2.1270	1.0934	1.0944
H9	2.1929	1.0948	2.1827	3.4597	3.9420	3.4572	2.7904	2.8490		2.5073	4.3630	5.0366	4.3640	3.8108	3.8698	2.3630
H10	3.4695	2.1835	1.0948	2.1891	3.4569	3.9368	4.7467	5.1909	2.5073		2.5239	4.3646	5.0329	5.6212	6.2658	4.7341
H11	3.9676	3.4631	2.1919	1.0946	2.1912	3.4604	5.4668	6.3767	4.3630	2.5239		2.5249	4.3651	6.0158	7.4365	6.2523
H12	3.4718	3.9423	3.4578	2.1895	1.0947	2.1850	4.7160	5.9376	5.0366	4.3646	2.5249		2.5137	4.8385	6.8332	6.2192
H13	2.1877	3.4558	3.9382	3.4597	2.1862	1.0962	2.7271	4.0408	4.3640	5.0329	4.3651	2.5137		2.5089	4.7220	4.6616
H14	2.2125	3.4822	4.6700	4.9407	4.1462	2.7376	1.0983	2.1270	3.8108	5.6212	6.0158	4.8385	2.5089		2.4579	3.1175
H15	3.5398	4.1815	5.5925	6.3528	5.9573	4.6560	2.1492	1.0934	3.8698	6.2658	7.4365	6.8332	4.7220	2.4579		1.8639
H16	2.8426	2.8952	4.2369	5.2338	5.2109	4.1907	2.1629	1.0944	2.3630	4.7341	6.2523	6.2192	4.6616	3.1175	1.8639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.616	C1	C2	H9	119.721
C1	C6	C5	120.902	C1	C6	H13	119.235
C1	C7	C8	125.588	C1	C7	H14	115.927
C2	C1	C6	118.514	C2	C1	C7	122.041
C2	C3	C4	120.322	C2	C3	H10	119.721
C3	C2	H9	119.650	C3	C4	C5	119.546
C3	C4	H11	120.221	C4	C3	H10	119.951
C4	C5	C6	120.080	C4	C5	H12	120.063
C5	C4	H11	120.230	C5	C6	H13	119.857
C6	C1	C7	119.438	C6	C5	H12	119.857
C7	C8	H15	120.953	C7	C8	H16	122.195
C8	C7	H14	118.483	H15	C8	H16	116.848

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: MP2/LANL2DZ

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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All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)