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	hartrees
Energy at 0K	-307.682351
Energy at 298.15K	-307.690582
Nuclear repulsion energy	322.447959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3370	3062	15.14
2	A	3348	3042	5.67
3	A	3340	3035	30.69
4	A	3329	3025	25.52
5	A	3317	3014	0.93
6	A	3308	3006	6.49
7	A	3298	2996	3.19
8	A	3285	2985	8.60
9	A	1832	1665	14.62
10	A	1782	1619	6.91
11	A	1752	1592	5.01
12	A	1652	1501	14.48
13	A	1599	1453	3.66
14	A	1567	1424	7.40
15	A	1472	1337	1.76
16	A	1436	1304	0.82
17	A	1332	1211	3.24
18	A	1294	1175	0.52
19	A	1292	1174	0.08
20	A	1204	1094	3.82
21	A	1171	1064	1.74
22	A	1133	1029	12.36
23	A	1129	1026	0.20
24	A	1117	1015	0.40
25	A	1105	1004	0.19
26	A	1105	1004	3.41
27	A	1064	967	49.79
28	A	1060	963	6.51
29	A	1036	942	2.16
30	A	947	861	0.28
31	A	870	791	51.37
32	A	827	752	0.70
33	A	772	701	41.92
34	A	706	642	0.67
35	A	674	612	0.05
36	A	597	542	6.95
37	A	496	451	9.50
38	A	464	422	2.09
39	A	450	409	0.18
40	A	252	229	0.89
41	A	218	198	2.11
42	A	40	36	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.505	-0.213	-0.047
C2	-0.000	1.083	-0.067
C3	-1.358	1.312	-0.022
C4	-2.246	0.250	0.039
C5	-1.760	-1.040	0.049
C6	-0.396	-1.266	0.003
C7	1.952	-0.513	-0.082
C8	2.948	0.330	0.107
H9	0.668	1.920	-0.129
H10	-1.728	2.320	-0.040
H11	-3.303	0.432	0.071
H12	-2.437	-1.872	0.092
H13	-0.027	-2.275	0.011
H14	2.192	-1.545	-0.271
H15	3.966	-0.007	0.059
H16	2.798	1.371	0.322

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3917	2.4080	2.7913	2.4133	1.3871	1.4779	2.5070	2.1406	3.3767	3.8646	3.3805	2.1309	2.1608	3.4680	2.8114
C2	1.3917		1.3779	2.3977	2.7604	2.3839	2.5221	3.0477	1.0724	2.1247	3.3697	3.8338	3.3599	3.4288	4.1148	2.8399
C3	2.4080	1.3779		1.3852	2.3872	2.7521	3.7805	4.4185	2.1183	1.0736	2.1370	3.3637	3.8263	4.5638	5.4853	4.1711
C4	2.7913	2.3977	1.3852		1.3791	2.3925	4.2685	5.1949	3.3626	2.1346	1.0733	2.1317	3.3618	4.7972	6.2168	5.1751
C5	2.4133	2.7604	2.3872	1.3791		1.3832	3.7511	4.9033	3.8325	3.3612	2.1330	1.0735	2.1279	3.9964	5.8178	5.1638
C6	1.3871	2.3839	2.7521	2.3925	1.3832		2.4670	3.7067	3.3617	3.8257	3.3677	2.1308	1.0742	2.6169	4.5400	4.1547
C7	1.4779	2.5221	3.7805	4.2685	3.7511	2.4670		1.3188	2.7516	4.6443	5.3417	4.5974	2.6516	1.0763	2.0812	2.1050
C8	2.5070	3.0477	4.4185	5.1949	4.9033	3.7067	1.3188		2.7893	5.0837	6.2521	5.8176	3.9560	2.0573	1.0731	1.0734
H9	2.1406	1.0724	2.1183	3.3626	3.8325	3.3617	2.7516	2.7893		2.4309	4.2458	4.9060	4.2548	3.7881	3.8237	2.2454
H10	3.3767	2.1247	1.0736	2.1346	3.3612	3.8257	4.6443	5.0837	2.4309		2.4614	4.2534	4.8999	5.5096	6.1513	4.6388
H11	3.8646	3.3697	2.1370	1.0733	2.1330	3.3677	5.3417	6.2521	4.2458	2.4614		2.4616	4.2501	5.8498	7.2821	6.1786
H12	3.3805	3.8338	3.3637	2.1317	1.0735	2.1308	4.5974	5.8176	4.9060	4.2534	2.4616		2.4442	4.6541	6.6686	6.1627
H13	2.1309	3.3599	3.8263	3.3618	2.1279	1.0742	2.6516	3.9560	4.2548	4.8999	4.2501	2.4442		2.3530	4.5927	4.6238
H14	2.1608	3.4288	4.5638	4.7972	3.9964	2.6169	1.0763	2.0573	3.7881	5.5096	5.8498	4.6541	2.3530		2.3713	3.0375
H15	3.4680	4.1148	5.4853	6.2168	5.8178	4.5400	2.0812	1.0731	3.8237	6.1513	7.2821	6.6686	4.5927	2.3713		1.8249
H16	2.8114	2.8399	4.1711	5.1751	5.1638	4.1547	2.1050	1.0734	2.2454	4.6388	6.1786	6.1627	4.6238	3.0375	1.8249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.795	C1	C2	H9	120.071
C1	C6	C5	121.174	C1	C6	H13	119.389
C1	C7	C8	127.290	C1	C7	H14	114.649
C2	C1	C6	118.163	C2	C1	C7	122.995
C2	C3	C4	120.399	C2	C3	H10	119.641
C3	C2	H9	119.130	C3	C4	C5	119.442
C3	C4	H11	120.209	C4	C3	H10	119.959
C4	C5	C6	120.022	C4	C5	H12	120.210
C5	C4	H11	120.348	C5	C6	H13	119.436
C6	C1	C7	118.841	C6	C5	H12	119.768
C7	C8	H15	120.596	C7	C8	H16	122.945
C8	C7	H14	118.056	H15	C8	H16	116.458

All results from a given calculation for C₆H₅CHCH₂ (Styrene)

using model chemistry: HF/6-311+G(3df,2p)

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	0.740
2	C	-0.739
3	C	-0.343
4	C	-0.103
5	C	-0.355
6	C	0.097
7	C	0.001
8	C	-0.232
9	H	0.108
10	H	0.118
11	H	0.118
12	H	0.119
13	H	0.106
14	H	0.110
15	H	0.130
16	H	0.125

	x	y	z	Total
	-0.150	-0.002	0.003	0.150
CHELPG
AIM
ESP

	x	y	z
x	19.415	0.867	0.100
y	0.867	13.952	0.060
z	0.100	0.060	8.580

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CHCH2 (Styrene)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CHCH₂ (Styrene)