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	hartrees
Energy at 0K	-629.427193
Energy at 298.15K	-629.434612
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3037	4.80
2	A	3165	3031	0.19
3	A	3149	3016	7.00
4	A	3091	2961	23.67
5	A	3078	2949	6.32
6	A	3077	2947	11.73
7	A	1837	1759	248.59
8	A	1469	1407	2.39
9	A	1421	1361	5.84
10	A	1419	1359	14.31
11	A	1295	1241	14.87
12	A	1279	1226	16.39
13	A	1223	1171	24.41
14	A	1209	1158	15.48
15	A	1161	1112	20.17
16	A	1150	1102	5.99
17	A	1084	1038	1.92
18	A	1009	967	8.47
19	A	961	921	0.43
20	A	864	827	4.94
21	A	829	794	2.35
22	A	803	769	0.86
23	A	737	706	5.68
24	A	687	658	0.85
25	A	556	533	4.65
26	A	489	468	5.24
27	A	449	430	7.49
28	A	422	404	2.53
29	A	188	181	1.78
30	A	65	62	11.62

Atom	x (Å)	y (Å)	z (Å)
C1	-1.163	-0.082	-0.011
C2	-0.508	1.271	-0.193
H3	-1.108	2.039	0.306
H4	-0.521	1.481	-1.271
C5	0.922	1.179	0.304
H6	0.981	1.305	1.391
H7	1.588	1.905	-0.168
C8	-0.146	-1.198	0.185
S9	1.491	-0.497	-0.160
H10	-0.370	-2.027	-0.491
O11	-2.353	-0.277	-0.016
H12	-0.224	-1.562	1.217

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5148	2.1453	2.1074	2.4572	2.9133	3.3972	1.5225	2.6904	2.1545	1.2057	2.1399
C2	1.5148		1.0942	1.0982	1.5164	2.1739	2.1897	2.5243	2.6691	3.3152	2.4148	3.1772
H3	2.1453	1.0942		1.7727	2.2039	2.4655	2.7405	3.3788	3.6606	4.2085	2.6484	3.8173
H4	2.1074	1.0982	1.7727		2.1570	3.0612	2.4171	3.0716	3.0318	3.5969	2.8317	3.9412
C5	2.4572	1.5164	2.2039	2.1570		1.0954	1.0924	2.6089	1.8302	3.5475	3.5980	3.1080
H6	2.9133	2.1739	2.4655	3.0612	1.0954		1.7775	2.9981	2.4314	4.0583	3.9491	3.1142
H7	3.3972	2.1897	2.7405	2.4171	1.0924	1.7775		3.5718	2.4035	4.4046	4.5069	4.1496
C8	1.5225	2.5243	3.3788	3.0716	2.6089	2.9981	3.5718		1.8139	1.0928	2.4001	1.0975
S9	2.6904	2.6691	3.6606	3.0318	1.8302	2.4314	2.4035	1.8139		2.4325	3.8530	2.4441
H10	2.1545	3.3152	4.2085	3.5969	3.5475	4.0583	4.4046	1.0928	2.4325		2.6873	1.7764
O11	1.2057	2.4148	2.6484	2.8317	3.5980	3.9491	4.5069	2.4001	3.8530	2.6873		2.7755
H12	2.1399	3.1772	3.8173	3.9412	3.1080	3.1142	4.1496	1.0975	2.4441	1.7764	2.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.569	C1	C2	H4	106.420
C1	C2	C5	108.313	C1	C8	S9	107.163
C1	C8	H10	109.838	C1	C8	H12	108.426
C2	C1	C8	112.424	C2	C1	O11	124.773
C2	C5	H6	111.666	C2	C5	H7	113.134
C2	C5	S9	105.411	H3	C2	H4	107.912
H3	C2	C5	114.205	H4	C2	C5	110.142
C5	S9	C8	91.438	H6	C5	H7	108.674
H6	C5	S9	109.859	H7	C5	S9	107.974
C8	C1	O11	122.804	S9	C8	H10	111.178
S9	C8	H12	111.804	H10	C8	H12	108.387

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.065
2	C	0.553
3	H	-0.216
4	H	-0.155
5	C	0.406
6	H	-0.255
7	H	-0.199
8	C	0.161
9	S	0.408
10	H	-0.107
11	O	-0.586
12	H	-0.075

	x	y	z	Total
	1.405	1.343	0.479	2.002
CHELPG
AIM
ESP

	x	y	z
x	11.636	0.037	-0.112
y	0.037	10.657	-0.022
z	-0.112	-0.022	8.048

<r²>	184.306
(<r²>)^1/2	13.576

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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