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	hartrees
Energy at 0K	-627.450081
Energy at 298.15K	-627.457848
Nuclear repulsion energy	291.159642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	2967	1.52
2	A	3263	2965	9.75
3	A	3242	2946	16.10
4	A	3199	2907	18.70
5	A	3196	2903	24.70
6	A	3180	2889	7.55
7	A	2005	1822	326.96
8	A	1618	1470	1.79
9	A	1576	1432	2.34
10	A	1575	1431	15.15
11	A	1438	1306	10.79
12	A	1417	1288	9.77
13	A	1351	1227	27.11
14	A	1332	1210	2.61
15	A	1276	1159	2.90
16	A	1251	1136	44.59
17	A	1189	1080	1.68
18	A	1066	968	0.74
19	A	1054	958	4.62
20	A	946	860	4.83
21	A	902	820	2.62
22	A	852	774	2.03
23	A	781	710	5.76
24	A	740	672	1.60
25	A	603	548	4.67
26	A	530	481	8.06
27	A	483	438	7.38
28	A	468	425	6.07
29	A	203	185	1.39
30	A	69	62	13.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.168	-0.087	-0.013
C2	-0.515	1.270	-0.204
H3	-1.101	2.032	0.291
H4	-0.527	1.476	-1.269
C5	0.920	1.179	0.298
H6	0.973	1.314	1.370
H7	1.574	1.899	-0.169
C8	-0.146	-1.207	0.154
S9	1.486	-0.491	-0.144
H10	-0.354	-2.002	-0.545
O11	-2.332	-0.274	0.008
H12	-0.232	-1.602	1.158

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5176	2.1417	2.1044	2.4612	2.9077	3.3889	1.5254	2.6879	2.1481	1.1799	2.1314
C2	1.5176		1.0812	1.0851	1.5233	2.1665	2.1825	2.5303	2.6675	3.2944	2.3940	3.1914
H3	2.1417	1.0812		1.7539	2.1938	2.4456	2.7181	3.3800	3.6408	4.1876	2.6296	3.8358
H4	2.1044	1.0851	1.7539		2.1534	3.0399	2.4094	3.0605	3.0313	3.5566	2.8200	3.9305
C5	2.4612	1.5233	2.1938	2.1534		1.0817	1.0788	2.6176	1.8188	3.5295	3.5741	3.1307
H6	2.9077	2.1665	2.4456	3.0399	1.0817		1.7528	3.0140	2.4113	4.0526	3.9113	3.1616
H7	3.3889	2.1825	2.7181	2.4094	1.0788	1.7528		3.5653	2.3923	4.3682	4.4738	4.1568
C8	1.5254	2.5303	3.3800	3.0605	2.6176	3.0140	3.5653		1.8071	1.0790	2.3816	1.0823
S9	2.6879	2.6675	3.6408	3.0313	1.8188	2.4113	2.3923	1.8071		2.4149	3.8280	2.4250
H10	2.1481	3.2944	4.1876	3.5566	3.5295	4.0526	4.3682	1.0790	2.4149		2.6844	1.7538
O11	1.1799	2.3940	2.6296	2.8200	3.5741	3.9113	4.4738	2.3816	3.8280	2.6844		2.7381
H12	2.1314	3.1914	3.8358	3.9305	3.1307	3.1616	4.1568	1.0823	2.4250	1.7538	2.7381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.859	C1	C2	H4	106.728
C1	C2	C5	108.065	C1	C8	S9	107.224
C1	C8	H10	109.947	C1	C8	H12	108.443
C2	C1	C8	112.503	C2	C1	O11	124.644
C2	C5	H6	111.407	C2	C5	H7	112.899
C2	C5	S9	105.568	H3	C2	H4	108.119
H3	C2	C5	113.687	H4	C2	C5	110.160
C5	S9	C8	92.428	H6	C5	H7	108.444
H6	C5	S9	109.852	H7	C5	S9	108.594
C8	C1	O11	122.853	S9	C8	H10	111.067
S9	C8	H12	111.654	H10	C8	H12	108.467

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

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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Number	Element	Mulliken
1	C	0.413
2	C	0.291
3	H	0.130
4	H	0.160
5	C	-0.431
6	H	0.158
7	H	0.136
8	C	0.096
9	S	-0.402
10	H	0.143
11	O	-0.853
12	H	0.159

	x	y	z	Total
	1.565	1.403	0.434	2.146
CHELPG
AIM
ESP

	x	y	z
x	10.676	0.070	-0.107
y	0.070	9.803	0.017
z	-0.107	0.017	7.579

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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