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	hartrees
Energy at 0K	-308.777182
Energy at 298.15K	-308.785093
HF Energy	-307.676297
Nuclear repulsion energy	320.642505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	3123	9.79
2	A	3243	3074	11.35
3	A	3233	3064	23.37
4	A	3225	3057	6.53
5	A	3215	3048	0.63
6	A	3209	3042	6.70
7	A	3200	3033	3.22
8	A	3189	3023	9.71
9	A	1687	1599	6.56
10	A	1650	1564	2.29
11	A	1625	1540	1.97
12	A	1536	1456	9.45
13	A	1492	1414	2.18
14	A	1470	1394	5.35
15	A	1439	1364	1.28
16	A	1367	1296	1.20
17	A	1332	1263	0.79
18	A	1255	1189	5.21
19	A	1242	1178	0.17
20	A	1216	1153	0.07
21	A	1193	1131	0.01
22	A	1117	1059	4.38
23	A	1063	1008	0.67
24	A	1046	992	4.48
25	A	1031	978	4.30
26	A	1023	970	2.66
27	A	1014	961	16.09
28	A	954	904	3.25
29	A	896	849	40.04
30	A	866	821	0.25
31	A	819	776	12.37
32	A	791	750	0.41
33	A	729	691	68.99
34	A	662	627	4.13
35	A	629	596	0.13
36	A	565	535	4.93
37	A	472	447	7.59
38	A	415	394	0.88
39	A	399	378	2.16
40	A	238	225	1.27
41	A	184	175	0.98
42	A	96	91	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.513	-0.219	-0.079
C2	0.011	1.089	-0.122
C3	-1.356	1.324	-0.030
C4	-2.251	0.257	0.063
C5	-1.765	-1.048	0.081
C6	-0.394	-1.283	0.008
C7	1.953	-0.511	-0.145
C8	2.939	0.328	0.191
H9	0.693	1.925	-0.229
H10	-1.728	2.342	-0.061
H11	-3.317	0.444	0.120
H12	-2.451	-1.884	0.151
H13	-0.020	-2.301	0.027
H14	2.206	-1.516	-0.473
H15	3.975	0.030	0.103
H16	2.751	1.330	0.557

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4016	2.4247	2.8087	2.4294	1.4003	1.4705	2.5017	2.1573	3.4033	3.8920	3.4074	2.1513	2.1689	3.4759	2.7953
C2	1.4016		1.3908	2.4178	2.7864	2.4093	2.5153	3.0408	1.0841	2.1448	3.3989	3.8699	3.3931	3.4240	4.1087	2.8327
C3	2.4247	1.3908		1.3959	2.4101	2.7792	3.7854	4.4146	2.1444	1.0837	2.1546	3.3949	3.8643	4.5776	5.4876	4.1486
C4	2.8087	2.4178	1.3959		1.3933	2.4134	4.2788	5.1924	3.3963	2.1525	1.0833	2.1525	3.3951	4.8274	6.2307	5.1397
C5	2.4294	2.7864	2.4101	1.3933		1.3930	3.7634	4.9027	3.8702	3.3930	2.1532	1.0836	2.1491	4.0373	5.8407	5.1262
C6	1.4003	2.4093	2.7792	2.4134	1.3930		2.4753	3.7065	3.3952	3.8628	3.3968	2.1481	1.0851	2.6549	4.5631	4.1254
C7	1.4705	2.5153	3.7854	4.2788	3.7634	2.4753		1.3378	2.7435	4.6575	5.3621	4.6227	2.6696	1.0871	2.1081	2.1259
C8	2.5017	3.0408	4.4146	5.1924	4.9027	3.7065	1.3378		2.7877	5.0892	6.2575	5.8268	3.9618	2.0922	1.0816	1.0832
H9	2.1573	1.0841	2.1444	3.3963	3.8702	3.3952	2.7435	2.7877		2.4624	4.2888	4.9536	4.2934	3.7669	3.8045	2.2820
H10	3.4033	2.1448	1.0837	2.1525	3.3930	3.8628	4.6575	5.0892	2.4624		2.4814	4.2923	4.9479	5.5255	6.1561	4.6332
H11	3.8920	3.3989	2.1546	1.0833	2.1532	3.3968	5.3621	6.2575	4.2888	2.4814		2.4840	4.2913	5.8908	7.3038	6.1477
H12	3.4074	3.8699	3.3949	2.1525	1.0836	2.1481	4.6227	5.8268	4.9536	4.2923	2.4840		2.4701	4.7138	6.7056	6.1285
H13	2.1513	3.3931	3.8643	3.3951	2.1491	1.0851	2.6696	3.9618	4.2934	4.9479	4.2913	2.4701		2.4132	4.6260	4.5983
H14	2.1689	3.4240	4.5776	4.8274	4.0373	2.6549	1.0871	2.0922	3.7669	5.5255	5.8908	4.7138	2.4132		2.4185	3.0751
H15	3.4759	4.1087	5.4876	6.2307	5.8407	4.5631	2.1081	1.0816	3.8045	6.1561	7.3038	6.7056	4.6260	2.4185		1.8425
H16	2.7953	2.8327	4.1486	5.1397	5.1262	4.1254	2.1259	1.0832	2.2820	4.6332	6.1477	6.1285	4.5983	3.0751	1.8425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.527	C1	C2	H9	119.884
C1	C6	C5	120.861	C1	C6	H13	119.363
C1	C7	C8	125.889	C1	C7	H14	115.176
C2	C1	C6	118.610	C2	C1	C7	122.258
C2	C3	C4	120.365	C2	C3	H10	119.661
C3	C2	H9	119.589	C3	C4	C5	119.558
C3	C4	H11	120.175	C4	C3	H10	119.947
C4	C5	C6	120.039	C4	C5	H12	120.175
C5	C4	H11	120.267	C5	C6	H13	119.774
C6	C1	C7	119.122	C6	C5	H12	119.786
C7	C8	H15	120.860	C7	C8	H16	122.478
C8	C7	H14	118.907	H15	C8	H16	116.662

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)