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	hartrees
Energy at 0K	-629.595096
Energy at 298.15K	-629.602670
HF Energy	-629.595096
Nuclear repulsion energy	291.431288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3017	12.87
2	A	3104	3006	10.43
3	A	3086	2988	22.43
4	A	3053	2957	19.35
5	A	3042	2946	25.75
6	A	3025	2929	7.45
7	A	1781	1724	371.99
8	A	1504	1457	0.28
9	A	1492	1445	4.90
10	A	1466	1420	5.92
11	A	1358	1315	0.53
12	A	1314	1272	5.59
13	A	1298	1257	5.27
14	A	1249	1209	1.60
15	A	1180	1142	2.01
16	A	1111	1075	6.18
17	A	1056	1023	45.15
18	A	1026	994	5.26
19	A	1019	987	48.85
20	A	913	885	8.19
21	A	862	834	6.22
22	A	829	803	16.87
23	A	687	666	2.23
24	A	618	598	35.25
25	A	590	571	14.07
26	A	471	456	1.50
27	A	469	454	1.38
28	A	394	382	3.44
29	A	218	211	1.11
30	A	129	125	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.126	1.417	0.189
H2	-0.585	2.247	-0.348
H3	-0.129	1.667	1.256
C4	1.281	1.069	-0.288
H5	2.031	1.764	0.096
H6	1.317	1.103	-1.379
C7	1.578	-0.360	0.185
H8	1.859	-0.388	1.239
H9	2.365	-0.836	-0.398
C10	-1.007	0.181	0.021
O11	-2.204	0.165	-0.054
S12	0.026	-1.295	-0.042

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0896	1.0954	1.5255	2.1861	2.1538	2.4629	2.8813	3.4100	1.5273	2.4385	2.7265
H2	1.0896		1.7652	2.2071	2.6962	2.4473	3.4299	3.9286	4.2674	2.1406	2.6543	3.6075
H3	1.0954	1.7652		2.1739	2.4533	3.0576	2.8583	2.8588	3.9011	2.1217	2.8769	3.2373
C4	1.5255	2.2071	2.1739		1.0918	1.0922	1.5350	2.1884	2.1948	2.4734	3.6076	2.6877
H5	2.1861	2.6962	2.4533	1.0918		1.7665	2.1738	2.4428	2.6672	3.4261	4.5288	3.6598
H6	2.1538	2.4473	3.0576	1.0922	1.7665		2.1576	3.0610	2.4120	2.8652	3.8769	3.0334
C7	2.4629	3.4299	2.8583	1.5350	2.1738	2.1576		1.0911	1.0888	2.6470	3.8260	1.8263
H8	2.8813	3.9286	2.8588	2.1884	2.4428	3.0610	1.0911		1.7716	3.1661	4.2994	2.4137
H9	3.4100	4.2674	3.9011	2.1948	2.6672	2.4120	1.0888	1.7716		3.5475	4.6901	2.4105
C10	1.5273	2.1406	2.1217	2.4734	3.4261	2.8652	2.6470	3.1661	3.5475		1.1991	1.8032
O11	2.4385	2.6543	2.8769	3.6076	4.5288	3.8769	3.8260	4.2994	4.6901	1.1991		2.6651
S12	2.7265	3.6075	3.2373	2.6877	3.6598	3.0334	1.8263	2.4137	2.4105	1.8032	2.6651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.228	C1	C4	H6	109.620
C1	C4	C7	107.169	C1	C10	O11	126.448
C1	C10	S12	109.625	H2	C1	H3	107.776
H2	C1	C4	114.088	H2	C1	C10	108.615
H3	C1	C4	111.025	H3	C1	C10	106.839
C4	C1	C10	108.235	C4	C7	H8	111.764
C4	C7	H9	112.429	C4	C7	S12	105.862
H5	C4	H6	107.969	H5	C4	C7	110.565
H6	C4	C7	109.262	C7	S12	C10	93.654
H8	C7	H9	108.718	H8	C7	S12	109.037
H9	C7	S12	108.925	O11	C10	S12	123.926

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

using model chemistry: TPSSh/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	-0.100
2	H	0.088
3	H	0.085
4	C	-0.137
5	H	0.073
6	H	0.084
7	C	-0.107
8	H	0.087
9	H	0.089
10	C	0.173
11	O	-0.257
12	S	-0.079

	x	y	z	Total
	3.718	1.698	0.354	4.103
CHELPG
AIM
ESP

	x	y	z
x	11.277	-0.431	0.128
y	-0.431	10.613	0.138
z	0.128	0.138	7.027

<r²>	178.651
(<r²>)^1/2	13.366

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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