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	hartrees
Energy at 0K	-629.148600
Energy at 298.15K	-629.141863
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3018	12.56
2	A	3127	3003	9.93
3	A	3110	2987	20.99
4	A	3079	2957	19.06
5	A	3067	2945	24.59
6	A	3045	2924	8.36
7	A	1832	1760	353.34
8	A	1529	1468	0.10
9	A	1515	1455	4.86
10	A	1488	1429	6.06
11	A	1377	1322	0.93
12	A	1330	1278	4.02
13	A	1321	1269	9.93
14	A	1260	1210	2.17
15	A	1199	1151	1.86
16	A	1128	1083	5.68
17	A	1068	1026	51.67
18	A	1043	1002	3.86
19	A	1031	990	51.88
20	A	920	883	9.99
21	A	879	844	6.30
22	A	843	810	17.25
23	A	689	661	2.76
24	A	618	593	32.95
25	A	597	573	17.63
26	A	481	462	1.57
27	A	474	456	1.73
28	A	396	380	3.38
29	A	227	218	1.47
30	A	129	124	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.127	1.425	0.188
H2	-0.586	2.258	-0.351
H3	-0.135	1.680	1.258
C4	1.284	1.076	-0.285
H5	2.034	1.775	0.100
H6	1.325	1.115	-1.380
C7	1.586	-0.358	0.183
H8	1.873	-0.385	1.239
H9	2.378	-0.829	-0.403
C10	-1.010	0.186	0.019
O11	-2.211	0.169	-0.054
S12	0.025	-1.308	-0.041

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0937	1.0995	1.5286	2.1911	2.1594	2.4723	2.8948	3.4214	1.5307	2.4454	2.7468
H2	1.0937		1.7681	2.2135	2.7028	2.4531	3.4421	3.9451	4.2805	2.1469	2.6629	3.6313
H3	1.0995	1.7681		2.1818	2.4610	3.0674	2.8759	2.8806	3.9207	2.1285	2.8829	3.2620
C4	1.5286	2.2135	2.1818		1.0954	1.0960	1.5389	2.1925	2.2004	2.4793	3.6185	2.7074
H5	2.1911	2.7028	2.4610	1.0954		1.7691	2.1813	2.4475	2.6746	3.4349	4.5417	3.6828
H6	2.1594	2.4531	3.0674	1.0960	1.7691		2.1638	3.0679	2.4175	2.8759	3.8932	3.0585
C7	2.4723	3.4421	2.8759	1.5389	2.1813	2.1638		1.0948	1.0924	2.6572	3.8409	1.8410
H8	2.8948	3.9451	2.8806	2.1925	2.4475	3.0679	1.0948		1.7748	3.1820	4.3197	2.4302
H9	3.4214	4.2805	3.9207	2.2004	2.6746	2.4175	1.0924	1.7748		3.5620	4.7099	2.4287
C10	1.5307	2.1469	2.1285	2.4793	3.4349	2.8759	2.6572	3.1820	3.5620		1.2038	1.8184
O11	2.4454	2.6629	2.8829	3.6185	4.5417	3.8932	3.8409	4.3197	4.7099	1.2038		2.6802
S12	2.7468	3.6313	3.2620	2.7074	3.6828	3.0585	1.8410	2.4302	2.4287	1.8184	2.6802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.189	C1	C4	H6	109.618
C1	C4	C7	107.414	C1	C10	O11	126.416
C1	C10	S12	109.902	H2	C1	H3	107.449
H2	C1	C4	114.125	H2	C1	C10	108.634
H3	C1	C4	111.192	H3	C1	C10	106.904
C4	C1	C10	108.275	C4	C7	H8	111.605
C4	C7	H9	112.385	C4	C7	S12	106.116
H5	C4	H6	107.664	H5	C4	C7	110.676
H6	C4	C7	109.256	C7	S12	C10	93.121
H8	C7	H9	108.471	H8	C7	S12	109.087
H9	C7	S12	109.096	O11	C10	S12	123.678

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)

using model chemistry: G3B3

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	CHELPG	ESP
1	C	-0.327	-0.046	-0.148
2	H	0.185	0.047	0.081
3	H	0.181	0.047	0.090
4	C	-0.287	-0.063	-0.077
5	H	0.158	0.040	0.059
6	H	0.168	0.032	0.067
7	C	-0.431	-0.011	-0.166
8	H	0.183	0.053	0.112
9	H	0.186	0.084	0.131
10	C	0.279	0.452	0.442
11	O	-0.420	-0.417	-0.399
12	S	0.124	-0.219	-0.192

	x	y	z	Total
	3.641	1.849	0.383	4.102
CHELPG	3.634	1.787	0.399	4.069
AIM
ESP	3.642	1.884	0.413	4.121

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	180.131
(<r²>)^1/2	13.421

All results from a given calculation for C4H6OS (Dihydro-2-(3H)-thiophenone)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-thiophenone)