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	hartrees
Energy at 0K	-309.552580
Energy at 298.15K	-309.560252
Nuclear repulsion energy	321.154793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3111	18.47
2	A	3213	3080	15.87
3	A	3203	3071	41.12
4	A	3194	3062	19.68
5	A	3184	3052	0.34
6	A	3176	3045	10.34
7	A	3162	3031	3.49
8	A	3149	3019	17.73
9	A	1716	1645	10.23
10	A	1671	1602	1.56
11	A	1645	1577	2.83
12	A	1540	1476	11.19
13	A	1490	1429	5.41
14	A	1462	1401	6.49
15	A	1373	1316	0.28
16	A	1362	1305	2.55
17	A	1326	1271	1.96
18	A	1238	1186	2.52
19	A	1213	1163	0.10
20	A	1183	1134	0.12
21	A	1122	1075	4.81
22	A	1064	1020	0.68
23	A	1043	999	6.72
24	A	1027	984	18.83
25	A	1015	973	0.06
26	A	989	948	0.29
27	A	962	922	0.04
28	A	922	883	27.73
29	A	919	881	21.16
30	A	846	811	0.59
31	A	795	762	37.34
32	A	789	757	0.18
33	A	706	677	46.38
34	A	653	626	0.07
35	A	624	598	0.04
36	A	555	532	4.92
37	A	446	427	0.09
38	A	441	422	9.55
39	A	407	390	0.43
40	A	238	228	0.44
41	A	203	195	2.52
42	A	13	12	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.512	-0.221	-0.001
C2	-0.011	1.085	-0.001
C3	1.352	1.323	-0.000
C4	2.252	0.262	0.001
C5	1.772	-1.039	0.001
C6	0.405	-1.275	0.000
C7	-1.945	-0.529	-0.001
C8	-2.958	0.335	0.002
H9	-0.695	1.925	-0.002
H10	1.718	2.343	-0.001
H11	3.319	0.452	0.001
H12	2.463	-1.874	0.001
H13	0.036	-2.295	0.000
H14	-2.180	-1.591	-0.004
H15	-3.984	-0.011	0.001
H16	-2.814	1.409	0.005

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3986	2.4202	2.8056	2.4261	1.3967	1.4656	2.5086	2.1545	3.3984	3.8895	3.4036	2.1451	2.1584	3.4788	2.8213
C2	1.3986		1.3837	2.4076	2.7730	2.3956	2.5186	3.0409	1.0839	2.1387	3.3895	3.8571	3.3802	3.4444	4.1214	2.8219
C3	2.4202	1.3837		1.3906	2.3986	2.7643	3.7812	4.4218	2.1339	1.0843	2.1509	3.3845	3.8497	4.5787	5.5003	4.1671
C4	2.8056	2.4076	1.3906		1.3867	2.4023	4.2705	5.2104	3.3837	2.1482	1.0839	2.1470	3.3838	4.8036	6.2420	5.1942
C5	2.4261	2.7730	2.3986	1.3867		1.3871	3.7518	4.9258	3.8568	3.3825	2.1484	1.0841	2.1431	3.9906	5.8476	5.1990
C6	1.3967	2.3956	2.7643	2.4023	1.3871		2.4655	3.7287	3.3839	3.8485	3.3868	2.1436	1.0854	2.6045	4.5679	4.1916
C7	1.4656	2.5186	3.7812	4.2705	3.7518	2.4655		1.3317	2.7544	4.6547	5.3544	4.6088	2.6538	1.0878	2.1043	2.1246
C8	2.5086	3.0409	4.4218	5.2104	4.9258	3.7287	1.3317		2.7661	5.0892	6.2781	5.8542	3.9853	2.0774	1.0828	1.0842
H9	2.1545	1.0839	2.1339	3.3837	3.8568	3.3839	2.7544	2.7661		2.4490	4.2758	4.9409	4.2835	3.8172	3.8168	2.1810
H10	3.3984	2.1387	1.0843	2.1482	3.3825	3.8485	4.6547	5.0892	2.4490		2.4776	4.2828	4.9340	5.5384	6.1691	4.6275
H11	3.8895	3.3895	2.1509	1.0839	2.1484	3.3868	5.3544	6.2781	4.2758	2.4776		2.4788	4.2808	5.8662	7.3178	6.2073
H12	3.4036	3.8571	3.3845	2.1470	1.0841	2.1436	4.6088	5.8542	4.9409	4.2828	2.4788		2.4635	4.6518	6.7115	6.2157
H13	2.1451	3.3802	3.8497	3.3838	2.1431	1.0854	2.6538	3.9853	4.2835	4.9340	4.2808	2.4635		2.3251	4.6240	4.6743
H14	2.1584	3.4444	4.5787	4.8036	3.9906	2.6045	1.0878	2.0774	3.8172	5.5384	5.8662	4.6518	2.3251		2.3987	3.0670
H15	3.4788	4.1214	5.5003	6.2420	5.8476	4.5679	2.1043	1.0828	3.8168	6.1691	7.3178	6.7115	4.6240	2.3987		1.8402
H16	2.8213	2.8219	4.1671	5.1942	5.1990	4.1916	2.1246	1.0842	2.1810	4.6275	6.2073	6.2157	4.6743	3.0670	1.8402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.886	C1	C2	H9	119.890
C1	C6	C5	121.269	C1	C6	H13	119.060
C1	C7	C8	127.424	C1	C7	H14	114.605
C2	C1	C6	117.967	C2	C1	C7	123.106
C2	C3	C4	120.414	C2	C3	H10	119.638
C3	C2	H9	119.224	C3	C4	C5	119.454
C3	C4	H11	120.224	C4	C3	H10	119.948
C4	C5	C6	120.010	C4	C5	H12	120.172
C5	C4	H11	120.321	C5	C6	H13	119.672
C6	C1	C7	118.926	C6	C5	H12	119.818
C7	C8	H15	120.932	C7	C8	H16	122.823
C8	C7	H14	117.970	H15	C8	H16	116.245

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B1B95/6-311G*

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	0.042
2	C	-0.195
3	C	-0.211
4	C	-0.191
5	C	-0.207
6	C	-0.215
7	C	-0.226
8	C	-0.437
9	H	0.206
10	H	0.201
11	H	0.202
12	H	0.202
13	H	0.203
14	H	0.199
15	H	0.217
16	H	0.211

	x	y	z
x	19.431	-0.745	-0.001
y	-0.745	13.327	0.002
z	-0.001	0.002	5.332

<r²>	274.824
(<r²>)^1/2	16.578

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)