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	hartrees
Energy at 0K	-309.462404
Energy at 298.15K	-309.469924
HF Energy	-309.462404
Nuclear repulsion energy	318.154432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3140	18.40
2	A'	3156	3102	17.68
3	A'	3148	3094	42.08
4	A'	3139	3085	22.55
5	A'	3127	3073	0.09
6	A'	3120	3066	12.61
7	A'	3111	3057	5.72
8	A'	3092	3039	20.55
9	A'	1652	1624	17.78
10	A'	1611	1583	1.06
11	A'	1584	1557	2.49
12	A'	1499	1473	7.07
13	A'	1455	1430	2.43
14	A'	1431	1406	4.97
15	A'	1355	1332	1.07
16	A'	1337	1314	3.14
17	A'	1300	1278	1.01
18	A'	1209	1188	1.70
19	A'	1187	1166	0.07
20	A'	1165	1145	0.12
21	A'	1094	1075	5.22
22	A'	1040	1022	0.34
23	A'	1021	1003	6.83
24	A'	993	976	0.11
25	A'	774	761	0.14
26	A'	620	609	0.04
27	A'	550	541	5.11
28	A'	443	436	0.11
29	A'	241	237	0.46
30	A"	995	978	18.55
31	A"	962	945	0.46
32	A"	944	928	0.01
33	A"	893	877	5.07
34	A"	882	867	42.36
35	A"	822	808	0.58
36	A"	768	755	39.60
37	A"	684	672	44.34
38	A"	633	622	0.00
39	A"	430	422	9.96
40	A"	397	390	0.40
41	A"	195	191	2.13
42	A"	8	8	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.565
C2	-1.013	-0.422
C3	-0.690	-1.782
C4	0.653	-2.194
C5	1.670	-1.230
C6	1.345	0.132
C7	-0.281	2.010
C8	-1.488	2.614
H9	-2.061	-0.124
H10	-1.488	-2.525
H11	0.901	-3.256
H12	2.716	-1.537
H13	2.141	0.879
H14	0.609	2.646
H15	-1.566	3.700
H16	-2.426	2.059

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4140	2.4457	2.8352	2.4516	1.4126	1.4725	2.5321	2.1727	3.4292	3.9250	3.4344	2.1638	2.1683	3.5045	2.8489
C2	1.4140		1.3976	2.4328	2.8025	2.4223	2.5394	3.0723	1.0893	2.1561	3.4198	3.8927	3.4116	3.4698	4.1585	2.8545
C3	2.4457	1.3976		1.4054	2.4243	2.7938	3.8135	4.4670	2.1511	1.0903	2.1691	3.4154	3.8849	4.6139	5.5510	4.2142
C4	2.8352	2.4328	1.4054		1.4017	2.4273	4.3068	5.2630	3.4137	2.1664	1.0899	2.1653	3.4142	4.8402	6.2980	5.2504
C5	2.4516	2.8025	2.4243	1.4017		1.4006	3.7823	4.9745	3.8917	3.4135	2.1668	1.0901	2.1605	4.0184	5.8971	5.2528
C6	1.4126	2.4223	2.7938	2.4273	1.4006		2.4840	3.7656	3.4153	3.8841	3.4169	2.1605	1.0911	2.6189	4.6043	4.2341
C7	1.4725	2.5394	3.8135	4.3068	3.7823	2.4840		1.3488	2.7781	4.6926	5.3967	4.6441	2.6735	1.0939	2.1226	2.1447
C8	2.5321	3.0723	4.4670	5.2630	4.9745	3.7656	1.3488		2.7967	5.1386	6.3367	5.9077	4.0219	2.0964	1.0890	1.0899
H9	2.1727	1.0893	2.1511	3.4137	3.8917	3.4153	2.7781	2.7967		2.4687	4.3107	4.9819	4.3195	3.8464	3.8554	2.2126
H10	3.4292	2.1561	1.0903	2.1664	3.4135	3.8841	4.6926	5.1386	2.4687		2.4982	4.3187	4.9752	5.5795	6.2253	4.6786
H11	3.9250	3.4198	2.1691	1.0899	2.1668	3.4169	5.3967	6.3367	4.3107	2.4982		2.4997	4.3162	5.9085	7.3800	6.2697
H12	3.4344	3.8927	3.4154	2.1653	1.0901	2.1605	4.6441	5.9077	4.9819	4.3187	2.4997		2.4834	4.6838	6.7648	6.2745
H13	2.1638	3.4116	3.8849	3.4142	2.1605	1.0911	2.6735	4.0219	4.3195	4.9752	4.3162	2.4834		2.3388	4.6582	4.7165
H14	2.1683	3.4698	4.6139	4.8402	4.0184	2.6189	1.0939	2.0964	3.8464	5.5795	5.9085	4.6838	2.3388		2.4165	3.0905
H15	3.5045	4.1585	5.5510	6.2980	5.8971	4.6043	2.1226	1.0890	3.8554	6.2253	7.3800	6.7648	4.6582	2.4165		1.8527
H16	2.8489	2.8545	4.2142	5.2504	5.2528	4.2341	2.1447	1.0899	2.2126	4.6786	6.2697	6.2745	4.7165	3.0905	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.871	C1	C2	H9	119.943
C1	C6	C5	121.275	C1	C6	H13	119.048
C1	C7	C8	127.658	C1	C7	H14	114.495
C2	C1	C6	117.944	C2	C1	C7	123.252
C2	C3	C4	120.438	C2	C3	H10	119.614
C3	C2	H9	119.186	C3	C4	C5	119.457
C3	C4	H11	120.227	C4	C3	H10	119.948
C4	C5	C6	120.015	C4	C5	H12	120.164
C5	C4	H11	120.316	C5	C6	H13	119.677
C6	C1	C7	118.804	C6	C5	H12	119.821
C7	C8	H15	120.782	C7	C8	H16	122.883
C8	C7	H14	117.847	H15	C8	H16	116.335

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B97D3/6-31+G**

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	0.554
2	C	-0.343
3	C	-0.208
4	C	-0.162
5	C	-0.132
6	C	-0.224
7	C	-0.205
8	C	-0.343
9	H	0.122
10	H	0.134
11	H	0.134
12	H	0.135
13	H	0.129
14	H	0.128
15	H	0.146
16	H	0.136

	x	y	z
x	16.359	-3.138	0.000
y	-3.138	20.082	0.000
z	0.000	0.000	8.046

<r²>	280.290
(<r²>)^1/2	16.742

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)