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	hartrees
Energy at 0K	-306.568334
Energy at 298.15K	-306.576109
HF Energy	-305.867048
Nuclear repulsion energy	317.833736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3112	15.19
2	A	3217	3071	12.60
3	A	3203	3057	24.13
4	A	3194	3048	5.66
5	A	3183	3038	2.12
6	A	3176	3032	5.11
7	A	3175	3030	3.50
8	A	3159	3016	9.67
9	A	1672	1596	4.49
10	A	1605	1532	1.41
11	A	1582	1510	2.71
12	A	1539	1469	11.23
13	A	1525	1456	0.95
14	A	1488	1421	8.01
15	A	1400	1336	1.85
16	A	1373	1310	0.66
17	A	1315	1255	1.11
18	A	1249	1193	0.04
19	A	1240	1184	0.08
20	A	1232	1176	1.38
21	A	1122	1071	3.18
22	A	1081	1032	3.13
23	A	1056	1008	2.46
24	A	1030	983	21.37
25	A	1019	972	2.18
26	A	949	906	42.94
27	A	925	883	0.31
28	A	920	878	0.08
29	A	878	838	1.06
30	A	837	799	0.04
31	A	788	753	1.16
32	A	758	723	62.55
33	A	691	660	27.12
34	A	657	627	0.03
35	A	646	616	0.53
36	A	582	556	4.38
37	A	477	456	6.02
38	A	414	395	0.28
39	A	407	388	1.94
40	A	240	229	1.24
41	A	179	171	1.17
42	A	80	77	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.519	-0.216	-0.125
C2	0.004	1.099	-0.163
C3	-1.378	1.330	-0.050
C4	-2.267	0.249	0.094
C5	-1.766	-1.066	0.118
C6	-0.385	-1.295	0.007
C7	1.981	-0.485	-0.215
C8	2.941	0.319	0.281
H9	0.685	1.936	-0.306
H10	-1.760	2.347	-0.086
H11	-3.336	0.428	0.175
H12	-2.448	-1.906	0.223
H13	-0.000	-2.314	0.029
H14	2.266	-1.413	-0.712
H15	3.994	0.076	0.180
H16	2.703	1.236	0.814

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4132	2.4477	2.8324	2.4493	1.4137	1.4899	2.5137	2.1657	3.4297	3.9192	3.4314	2.1666	2.1981	3.5011	2.7857
C2	1.4132		1.4048	2.4379	2.8101	2.4320	2.5346	3.0714	1.0880	2.1616	3.4228	3.8972	3.4187	3.4254	4.1339	2.8736
C3	2.4477	1.4048		1.4070	2.4326	2.8073	3.8214	4.4475	2.1646	1.0872	2.1676	3.4190	3.8963	4.6086	5.5209	4.1717
C4	2.8324	2.4379	1.4070		1.4071	2.4360	4.3220	5.2115	3.4227	2.1657	1.0869	2.1663	3.4220	4.8949	6.2639	5.1174
C5	2.4493	2.8101	2.4326	1.4071		1.4044	3.8064	4.9090	3.8977	3.4187	2.1676	1.0871	2.1641	4.1312	5.8725	5.0745
C6	1.4137	2.4320	2.8073	2.4360	1.4044		2.5109	3.7072	3.4178	3.8944	3.4213	2.1620	1.0890	2.7493	4.5922	4.0735
C7	1.4899	2.5346	3.8214	4.3220	3.8064	2.5109		1.3466	2.7475	4.6940	5.4089	4.6718	2.7077	1.0905	2.1266	2.1310
C8	2.5137	3.0714	4.4475	5.2115	4.9090	3.7072	1.3466		2.8368	5.1328	6.2784	5.8302	3.9558	2.1073	1.0856	1.0870
H9	2.1657	1.0880	2.1646	3.4227	3.8977	3.4178	2.7475	2.8368		2.4888	4.3206	4.9848	4.3175	3.7255	3.8269	2.4113
H10	3.4297	2.1616	1.0872	2.1657	3.4187	3.8944	4.6940	5.1328	2.4888		2.4967	4.3191	4.9834	5.5444	6.1917	4.6861
H11	3.9192	3.4228	2.1676	1.0869	2.1676	3.4213	5.4089	6.2784	4.3206	2.4967		2.4975	4.3202	5.9631	7.3383	6.1255
H12	3.4314	3.8972	3.4190	2.1663	1.0871	2.1620	4.6718	5.8302	4.9848	4.3191	2.4975		2.4887	4.8309	6.7401	6.0619
H13	2.1666	3.4187	3.8963	3.4220	2.1641	1.0890	2.7077	3.9558	4.3175	4.9834	4.3202	2.4887		2.5492	4.6576	4.5306
H14	2.1981	3.4254	4.6086	4.8949	4.1312	2.7493	1.0905	2.1073	3.7255	5.5444	5.9631	4.8309	2.5492		2.4491	3.0880
H15	3.5011	4.1339	5.5209	6.2639	5.8725	4.5922	2.1266	1.0856	3.8269	6.1917	7.3383	6.7401	4.6576	2.4491		1.8481
H16	2.7857	2.8736	4.1717	5.1174	5.0745	4.0735	2.1310	1.0870	2.4113	4.6861	6.1255	6.0619	4.5306	3.0880	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.591	C1	C2	H9	119.399
C1	C6	C5	120.725	C1	C6	H13	119.363
C1	C7	C8	124.718	C1	C7	H14	115.960
C2	C1	C6	118.702	C2	C1	C7	121.608
C2	C3	C4	120.229	C2	C3	H10	119.783
C3	C2	H9	119.993	C3	C4	C5	119.641
C3	C4	H11	120.183	C4	C3	H10	119.984
C4	C5	C6	120.103	C4	C5	H12	120.034
C5	C4	H11	120.173	C5	C6	H13	119.910
C6	C1	C7	119.689	C6	C5	H12	119.863
C7	C8	H15	121.563	C7	C8	H16	121.873
C8	C7	H14	119.316	H15	C8	H16	116.559

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: MP2/3-21G

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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All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)