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	hartrees
Energy at 0K	-307.803085
Energy at 298.15K	-307.811114
HF Energy	-307.803085
Nuclear repulsion energy	320.022792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3078	9.18
2	A	3229	3059	5.15
3	A	3216	3046	10.04
4	A	3208	3038	6.49
5	A	3200	3031	4.15
6	A	3198	3029	1.07
7	A	3194	3025	1.84
8	A	3171	3004	1.44
9	A	1734	1643	6.25
10	A	1671	1583	1.56
11	A	1644	1558	2.98
12	A	1565	1483	15.53
13	A	1526	1445	3.44
14	A	1503	1424	11.89
15	A	1415	1340	2.40
16	A	1380	1308	0.32
17	A	1315	1246	2.37
18	A	1259	1192	0.58
19	A	1249	1183	1.91
20	A	1232	1167	0.21
21	A	1145	1084	3.88
22	A	1090	1032	2.64
23	A	1074	1017	5.13
24	A	1072	1016	4.57
25	A	1063	1006	7.45
26	A	1049	993	0.35
27	A	1041	986	0.10
28	A	1002	949	65.45
29	A	979	928	4.15
30	A	897	849	0.15
31	A	829	785	43.12
32	A	805	763	0.92
33	A	740	701	54.23
34	A	682	646	0.84
35	A	660	625	0.04
36	A	583	552	3.29
37	A	476	451	5.89
38	A	446	422	5.03
39	A	425	403	0.19
40	A	250	237	0.64
41	A	212	201	2.50
42	A	65	62	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.512	-0.227	-0.059
C2	0.018	1.086	-0.082
C3	-1.351	1.331	-0.027
C4	-2.255	0.267	0.047
C5	-1.777	-1.043	0.059
C6	-0.405	-1.287	0.004
C7	1.960	-0.530	-0.098
C8	2.946	0.338	0.131
H9	0.709	1.918	-0.161
H10	-1.717	2.350	-0.048
H11	-3.320	0.459	0.087
H12	-2.470	-1.874	0.111
H13	-0.035	-2.306	0.014
H14	2.205	-1.567	-0.322
H15	3.986	0.035	0.082
H16	2.758	1.376	0.385

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4035	2.4288	2.8122	2.4324	1.4024	1.4805	2.5068	2.1564	3.4074	3.8951	3.4105	2.1510	2.1748	3.4868	2.7950
C2	1.4035		1.3923	2.4194	2.7886	2.4119	2.5267	3.0298	1.0838	2.1469	3.4005	3.8719	3.3944	3.4462	4.1078	2.7942
C3	2.4288	1.3923		1.3973	2.4131	2.7832	3.7992	4.4137	2.1466	1.0834	2.1556	3.3970	3.8680	4.5965	5.4932	4.1299
C4	2.8122	2.4194	1.3973		1.3948	2.4159	4.2922	5.2023	3.3986	2.1535	1.0829	2.1528	3.3986	4.8360	6.2449	5.1447
C5	2.4324	2.7886	2.4131	1.3948		1.3941	3.7756	4.9216	3.8722	3.3957	2.1537	1.0833	2.1519	4.0340	5.8626	5.1497
C6	1.4024	2.4119	2.7832	2.4159	1.3941		2.4858	3.7269	3.3964	3.8665	3.3984	2.1495	1.0849	2.6452	4.5863	4.1520
C7	1.4805	2.5267	3.7992	4.2922	3.7756	2.4858		1.3335	2.7495	4.6711	5.3751	4.6347	2.6741	1.0883	2.1104	2.1216
C8	2.5068	3.0298	4.4137	5.2023	4.9216	3.7269	1.3335		2.7543	5.0820	6.2675	5.8509	3.9871	2.0934	1.0837	1.0850
H9	2.1564	1.0838	2.1466	3.3986	3.8722	3.3964	2.7495	2.7543		2.4667	4.2917	4.9555	4.2926	3.7950	3.7869	2.1884
H10	3.4074	2.1469	1.0834	2.1535	3.3957	3.8665	4.6711	5.0820	2.4667		2.4827	4.2938	4.9514	5.5494	6.1561	4.5999
H11	3.8951	3.4005	2.1556	1.0829	2.1537	3.3984	5.3751	6.2675	4.2917	2.4827		2.4831	4.2944	5.8985	7.3178	6.1534
H12	3.4105	3.8719	3.3970	2.1528	1.0833	2.1495	4.6347	5.8509	4.9555	4.2938	2.4831		2.4750	4.7052	6.7323	6.1617
H13	2.1510	3.3944	3.8680	3.3986	2.1519	1.0849	2.6741	3.9871	4.2926	4.9514	4.2944	2.4750		2.3830	4.6535	4.6365
H14	2.1748	3.4462	4.5965	4.8360	4.0340	2.6452	1.0883	2.0934	3.7950	5.5494	5.8985	4.7052	2.3830		2.4288	3.0762
H15	3.4868	4.1078	5.4932	6.2449	5.8626	4.5863	2.1104	1.0837	3.7869	6.1561	7.3178	6.7323	4.6535	2.4288		1.8434
H16	2.7950	2.7942	4.1299	5.1447	5.1497	4.1520	2.1216	1.0850	2.1884	4.5999	6.1534	6.1617	4.6365	3.0762	1.8434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.631	C1	C2	H9	119.670
C1	C6	C5	120.871	C1	C6	H13	119.171
C1	C7	C8	125.875	C1	C7	H14	114.833
C2	C1	C6	118.543	C2	C1	C7	122.338
C2	C3	C4	120.296	C2	C3	H10	119.749
C3	C2	H9	119.692	C3	C4	C5	119.602
C3	C4	H11	120.183	C4	C3	H10	119.953
C4	C5	C6	120.051	C4	C5	H12	120.102
C5	C4	H11	120.213	C5	C6	H13	119.957
C6	C1	C7	119.119	C6	C5	H12	119.847
C7	C8	H15	121.289	C7	C8	H16	122.290
C8	C7	H14	119.284	H15	C8	H16	116.419

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.069
2	C	-0.198
3	C	-0.205
4	C	-0.210
5	C	-0.207
6	C	-0.192
7	C	-0.183
8	C	-0.388
9	H	0.207
10	H	0.211
11	H	0.211
12	H	0.211
13	H	0.205
14	H	0.205
15	H	0.205
16	H	0.197

	x	y	z	Total
	-0.067	0.002	-0.004	0.067
CHELPG
AIM
ESP

	x	y	z
x	17.028	0.707	0.025
y	0.707	11.997	0.248
z	0.025	0.248	3.126

<r²>	275.915
(<r²>)^1/2	16.611

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)