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	hartrees
Energy at 0K	-306.581893
Energy at 298.15K	-306.589672
HF Energy	-305.867162
Nuclear repulsion energy	317.890988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3114	15.10
2	A	3218	3072	12.51
3	A	3204	3059	23.99
4	A	3194	3050	5.64
5	A	3183	3040	2.10
6	A	3177	3033	5.13
7	A	3175	3032	3.41
8	A	3160	3017	9.67
9	A	1673	1597	4.50
10	A	1606	1533	1.41
11	A	1583	1511	2.72
12	A	1539	1470	11.30
13	A	1525	1456	0.91
14	A	1489	1421	8.05
15	A	1400	1337	1.86
16	A	1373	1311	0.64
17	A	1315	1256	1.12
18	A	1250	1193	0.04
19	A	1240	1184	0.08
20	A	1232	1177	1.40
21	A	1123	1072	3.17
22	A	1081	1032	3.13
23	A	1056	1009	2.48
24	A	1030	984	21.37
25	A	1019	973	2.13
26	A	950	907	43.06
27	A	926	884	0.31
28	A	921	880	0.08
29	A	880	840	1.08
30	A	838	800	0.04
31	A	789	753	1.24
32	A	759	724	62.36
33	A	692	661	27.18
34	A	657	628	0.03
35	A	646	617	0.52
36	A	582	556	4.33
37	A	478	456	6.04
38	A	414	395	0.30
39	A	408	389	1.92
40	A	240	229	1.24
41	A	180	172	1.17
42	A	80	76	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.519	-0.216	-0.124
C2	0.004	1.099	-0.162
C3	-1.377	1.330	-0.050
C4	-2.266	0.249	0.093
C5	-1.766	-1.065	0.117
C6	-0.385	-1.295	0.007
C7	1.981	-0.486	-0.214
C8	2.941	0.319	0.279
H9	0.685	1.935	-0.304
H10	-1.759	2.347	-0.086
H11	-3.335	0.428	0.175
H12	-2.448	-1.905	0.222
H13	-0.001	-2.314	0.029
H14	2.265	-1.415	-0.708
H15	3.994	0.076	0.178
H16	2.703	1.238	0.810

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4129	2.4473	2.8319	2.4489	1.4134	1.4895	2.5133	2.1653	3.4292	3.9187	3.4309	2.1661	2.1975	3.5006	2.7856
C2	1.4129		1.4046	2.4374	2.8096	2.4314	2.5341	3.0705	1.0879	2.1613	3.4223	3.8965	3.4180	3.4252	4.1331	2.8724
C3	2.4473	1.4046		1.4067	2.4322	2.8067	3.8207	4.4466	2.1642	1.0871	2.1673	3.4185	3.8956	4.6081	5.5200	4.1708
C4	2.8319	2.4374	1.4067		1.4068	2.4356	4.3212	5.2110	3.4222	2.1654	1.0867	2.1660	3.4214	4.8937	6.2632	5.1174
C5	2.4489	2.8096	2.4322	1.4068		1.4041	3.8056	4.9088	3.8970	3.4181	2.1673	1.0870	2.1637	4.1296	5.8719	5.0751
C6	1.4134	2.4314	2.8067	2.4356	1.4041		2.5103	3.7072	3.4171	3.8937	3.4208	2.1617	1.0889	2.7477	4.5917	4.0742
C7	1.4895	2.5341	3.8207	4.3212	3.8056	2.5103		1.3464	2.7471	4.6932	5.4079	4.6709	2.7069	1.0904	2.1263	2.1307
C8	2.5133	3.0705	4.4466	5.2110	4.9088	3.7072	1.3464		2.8353	5.1316	6.2778	5.8300	3.9559	2.1069	1.0855	1.0869
H9	2.1653	1.0879	2.1642	3.4222	3.8970	3.4171	2.7471	2.8353		2.4884	4.3200	4.9840	4.3167	3.7260	3.8258	2.4083
H10	3.4292	2.1613	1.0871	2.1654	3.4181	3.8937	4.6932	5.1316	2.4884		2.4964	4.3185	4.9826	5.5439	6.1906	4.6846
H11	3.9187	3.4223	2.1673	1.0867	2.1673	3.4208	5.4079	6.2778	4.3200	2.4964		2.4971	4.3195	5.9618	7.3374	6.1255
H12	3.4309	3.8965	3.4185	2.1660	1.0870	2.1617	4.6709	5.8300	4.9840	4.3185	2.4971		2.4883	4.8289	6.7394	6.0628
H13	2.1661	3.4180	3.8956	3.4214	2.1637	1.0889	2.7069	3.9559	4.3167	4.9826	4.3195	2.4883		2.5468	4.6572	4.5316
H14	2.1975	3.4252	4.6081	4.8937	4.1296	2.7477	1.0904	2.1069	3.7260	5.5439	5.9618	4.8289	2.5468		2.4486	3.0876
H15	3.5006	4.1331	5.5200	6.2632	5.8719	4.5917	2.1263	1.0855	3.8258	6.1906	7.3374	6.7394	4.6572	2.4486		1.8479
H16	2.7856	2.8724	4.1708	5.1174	5.0751	4.0742	2.1307	1.0869	2.4083	4.6846	6.1255	6.0628	4.5316	3.0876	1.8479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.597	C1	C2	H9	119.397
C1	C6	C5	120.732	C1	C6	H13	119.357
C1	C7	C8	124.737	C1	C7	H14	115.951
C2	C1	C6	118.696	C2	C1	C7	121.618
C2	C3	C4	120.227	C2	C3	H10	119.784
C3	C2	H9	119.990	C3	C4	C5	119.639
C3	C4	H11	120.184	C4	C3	H10	119.984
C4	C5	C6	120.101	C4	C5	H12	120.035
C5	C4	H11	120.175	C5	C6	H13	119.910
C6	C1	C7	119.686	C6	C5	H12	119.864
C7	C8	H15	121.564	C7	C8	H16	121.879
C8	C7	H14	119.308	H15	C8	H16	116.552

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: MP2=FULL/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=FULL/3-21G

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)