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	hartrees
Energy at 0K	-627.195431
Energy at 298.15K	-627.202715
Nuclear repulsion energy	289.877329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3043	1.33
2	A	3069	3034	0.91
3	A	3055	3020	2.83
4	A	2994	2960	19.14
5	A	2979	2945	3.03
6	A	2969	2935	12.55
7	A	1790	1770	234.15
8	A	1394	1378	4.95
9	A	1339	1324	5.38
10	A	1337	1322	22.12
11	A	1236	1222	39.04
12	A	1216	1203	13.81
13	A	1182	1169	20.11
14	A	1152	1139	29.72
15	A	1117	1104	7.22
16	A	1099	1087	0.09
17	A	1031	1019	1.98
18	A	985	974	11.20
19	A	915	905	0.55
20	A	830	820	5.52
21	A	807	798	3.96
22	A	785	776	0.99
23	A	723	715	4.99
24	A	665	658	0.46
25	A	543	537	5.54
26	A	478	473	4.34
27	A	439	434	7.08
28	A	409	404	2.45
29	A	186	184	2.14
30	A	70	69	11.70

Atom	x (Å)	y (Å)	z (Å)
C1	-1.159	-0.079	-0.010
C2	-0.503	1.267	-0.184
H3	-1.114	2.042	0.315
H4	-0.526	1.476	-1.275
C5	0.923	1.175	0.300
H6	0.990	1.304	1.399
H7	1.600	1.905	-0.179
C8	-0.147	-1.187	0.194
S9	1.488	-0.500	-0.164
H10	-0.385	-2.038	-0.471
O11	-2.355	-0.275	-0.026
H12	-0.231	-1.542	1.244

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5075	2.1460	2.1027	2.4506	2.9177	3.4025	1.5142	2.6850	2.1557	1.2119	2.1378
C2	1.5075		1.1063	1.1113	1.5087	2.1759	2.1974	2.5085	2.6620	3.3191	2.4152	3.1621
H3	2.1460	1.1063		1.7879	2.2142	2.4791	2.7624	3.3730	3.6693	4.2180	2.6500	3.8054
H4	2.1027	1.1113	1.7879		2.1616	3.0786	2.4301	3.0651	3.0324	3.6074	2.8238	3.9418
C5	2.4506	1.5087	2.2142	2.1616		1.1082	1.1043	2.5965	1.8281	3.5543	3.5994	3.0992
H6	2.9177	2.1759	2.4791	3.0786	1.1082		1.7952	2.9920	2.4383	4.0686	3.9633	3.1000
H7	3.4025	2.1974	2.7624	2.4301	1.1043	1.7952		3.5715	2.4075	4.4241	4.5184	4.1538
C8	1.5142	2.5085	3.3730	3.0651	2.5965	2.9920	3.5715		1.8102	1.1051	2.3983	1.1113
S9	2.6850	2.6620	3.6693	3.0324	1.8281	2.4383	2.4075	1.8102		2.4435	3.8521	2.4543
H10	2.1557	3.3191	4.2180	3.6074	3.5543	4.0686	4.4241	1.1051	2.4435		2.6800	1.7917
O11	1.2119	2.4152	2.6500	2.8238	3.5994	3.9633	4.5184	2.3983	3.8521	2.6800		2.7792
H12	2.1378	3.1621	3.8054	3.9418	3.0992	3.1000	4.1538	1.1113	2.4543	1.7917	2.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.411	C1	C2	H4	105.824
C1	C2	C5	108.675	C1	C8	S9	107.403
C1	C8	H10	109.793	C1	C8	H12	108.042
C2	C1	C8	112.229	C2	C1	O11	124.921
C2	C5	H6	111.586	C2	C5	H7	113.578
C2	C5	S9	105.432	H3	C2	H4	107.453
H3	C2	C5	114.842	H4	C2	C5	110.255
C5	S9	C8	91.064	H6	C5	H7	108.470
H6	C5	S9	109.841	H7	C5	S9	107.808
C8	C1	O11	122.850	S9	C8	H10	111.595
S9	C8	H12	112.071	H10	C8	H12	107.873

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.065
2	C	0.603
3	H	-0.228
4	H	-0.164
5	C	0.419
6	H	-0.267
7	H	-0.212
8	C	0.201
9	S	0.382
10	H	-0.131
11	O	-0.447
12	H	-0.090

	x	y	z	Total
	1.403	1.347	0.495	2.007
CHELPG
AIM
ESP

	x	y	z
x	12.246	0.005	-0.111
y	0.005	11.232	-0.059
z	-0.111	-0.059	8.488

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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