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	hartrees
Energy at 0K	-309.631496
Energy at 298.15K	-309.639260
Nuclear repulsion energy	321.128799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3110	10.19
2	A'	3200	3077	11.51
3	A'	3191	3069	26.37
4	A'	3183	3061	10.95
5	A'	3173	3051	0.22
6	A'	3166	3045	7.10
7	A'	3152	3031	2.85
8	A'	3139	3018	13.29
9	A'	1698	1633	12.90
10	A'	1657	1593	1.30
11	A'	1631	1568	3.14
12	A'	1533	1474	10.86
13	A'	1486	1429	5.43
14	A'	1449	1394	6.02
15	A'	1364	1312	0.28
16	A'	1356	1304	3.13
17	A'	1322	1271	1.94
18	A'	1232	1185	2.19
19	A'	1202	1156	0.14
20	A'	1180	1135	0.16
21	A'	1114	1071	5.37
22	A'	1060	1019	0.63
23	A'	1040	1000	5.99
24	A'	1019	980	0.08
25	A'	790	760	0.17
26	A'	631	607	0.04
27	A'	557	536	5.01
28	A'	447	430	0.11
29	A'	232	223	0.48
30	A"	1032	993	14.42
31	A"	1008	970	0.45
32	A"	989	951	0.01
33	A"	938	902	6.74
34	A"	935	899	37.73
35	A"	856	824	0.38
36	A"	804	773	31.29
37	A"	714	686	42.67
38	A"	660	635	0.08
39	A"	447	429	8.85
40	A"	412	396	0.30
41	A"	205	197	1.96
42	A"	21	21	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.557
C2	-1.003	-0.419
C3	-0.684	-1.765
C4	0.646	-2.174
C5	1.652	-1.220
C6	1.330	0.129
C7	-0.279	1.995
C8	-1.469	2.592
H9	-2.044	-0.122
H10	-1.477	-2.504
H11	0.891	-3.229
H12	2.692	-1.526
H13	2.121	0.871
H14	0.607	2.626
H15	-1.547	3.671
H16	-2.402	2.041

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3992	2.4207	2.8060	2.4265	1.3973	1.4652	2.5101	2.1540	3.3982	3.8891	3.4034	2.1443	2.1558	3.4775	2.8233
C2	1.3992		1.3837	2.4079	2.7737	2.3966	2.5202	3.0466	1.0829	2.1382	3.3889	3.8570	3.3798	3.4436	4.1261	2.8295
C3	2.4207	1.3837		1.3909	2.3991	2.7649	3.7821	4.4274	2.1335	1.0835	2.1503	3.3841	3.8493	4.5765	5.5046	4.1757
C4	2.8060	2.4079	1.3909		1.3869	2.4025	4.2703	5.2140	3.3834	2.1477	1.0831	2.1463	3.3834	4.7995	6.2428	5.2010
C5	2.4265	2.7737	2.3991	1.3869		1.3870	3.7508	4.9271	3.8565	3.3822	2.1479	1.0833	2.1428	3.9852	5.8447	5.2029
C6	1.3973	2.3966	2.7649	2.4025	1.3870		2.4642	3.7287	3.3838	3.8483	3.3862	2.1430	1.0844	2.5993	4.5634	4.1932
C7	1.4652	2.5202	3.7821	4.2703	3.7508	2.4642		1.3315	2.7564	4.6557	5.3534	4.6068	2.6504	1.0870	2.1016	2.1233
C8	2.5101	3.0466	4.4274	5.2140	4.9271	3.7287	1.3315		2.7740	5.0958	6.2812	5.8541	3.9816	2.0762	1.0822	1.0832
H9	2.1540	1.0829	2.1335	3.3834	3.8565	3.3838	2.7564	2.7740		2.4489	4.2746	4.9398	4.2821	3.8177	3.8256	2.1919
H10	3.3982	2.1382	1.0835	2.1477	3.3822	3.8483	4.6557	5.0958	2.4489		2.4765	4.2815	4.9328	5.5363	6.1756	4.6379
H11	3.8891	3.3889	2.1503	1.0831	2.1479	3.3862	5.3534	6.2812	4.2746	2.4765		2.4780	4.2800	5.8611	7.3182	6.2140
H12	3.4034	3.8570	3.3841	2.1463	1.0833	2.1430	4.6068	5.8541	4.9398	4.2815	2.4780		2.4637	4.6456	6.7064	6.2181
H13	2.1443	3.3798	3.8493	3.3834	2.1428	1.0844	2.6504	3.9816	4.2821	4.9328	4.2800	2.4637		2.3179	4.6148	4.6718
H14	2.1558	3.4436	4.5765	4.7995	3.9852	2.5993	1.0870	2.0762	3.8177	5.5363	5.8611	4.6456	2.3179		2.3939	3.0647
H15	3.4775	4.1261	5.5046	6.2428	5.8447	4.5634	2.1016	1.0822	3.8256	6.1756	7.3182	6.7064	4.6148	2.3939		1.8412
H16	2.8233	2.8295	4.1757	5.2010	5.2029	4.1932	2.1233	1.0832	2.1919	4.6379	6.2140	6.2181	4.6718	3.0647	1.8412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.877	C1	C2	H9	119.872
C1	C6	C5	121.266	C1	C6	H13	119.005
C1	C7	C8	127.605	C1	C7	H14	114.465
C2	C1	C6	117.963	C2	C1	C7	123.231
C2	C3	C4	120.416	C2	C3	H10	119.651
C3	C2	H9	119.250	C3	C4	C5	119.463
C3	C4	H11	120.209	C4	C3	H10	119.932
C4	C5	C6	120.015	C4	C5	H12	120.153
C5	C4	H11	120.328	C5	C6	H13	119.729
C6	C1	C7	118.806	C6	C5	H12	119.832
C7	C8	H15	120.731	C7	C8	H16	122.787
C8	C7	H14	117.931	H15	C8	H16	116.482

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: B3PW91/cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.081
2	C	-0.096
3	C	-0.114
4	C	-0.111
5	C	-0.114
6	C	-0.118
7	C	-0.085
8	C	-0.276
9	H	0.097
10	H	0.106
11	H	0.109
12	H	0.107
13	H	0.095
14	H	0.100
15	H	0.115
16	H	0.103

	x	y	z	Total
	0.077	-0.177	0.000	0.193
CHELPG
AIM
ESP

	x	y	z
x	15.429	-2.807	-0.000
y	-2.807	18.818	0.000
z	-0.000	0.000	6.605

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)