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	hartrees
Energy at 0K	-629.007137
Energy at 298.15K	-629.014350
Nuclear repulsion energy	286.399538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3049	4.87
2	A	3050	3033	0.82
3	A	3048	3030	7.14
4	A	2986	2969	27.40
5	A	2972	2955	13.83
6	A	2971	2954	4.64
7	A	1773	1762	190.26
8	A	1412	1403	1.96
9	A	1356	1349	5.71
10	A	1353	1345	12.72
11	A	1240	1233	9.61
12	A	1226	1219	20.17
13	A	1171	1164	11.84
14	A	1150	1143	30.37
15	A	1108	1101	8.87
16	A	1094	1087	34.50
17	A	1036	1030	2.49
18	A	977	971	12.06
19	A	925	920	0.38
20	A	831	826	7.06
21	A	792	787	3.01
22	A	763	758	0.63
23	A	703	699	5.45
24	A	649	645	0.88
25	A	540	537	4.35
26	A	468	465	3.84
27	A	429	427	2.85
28	A	413	411	3.83
29	A	186	185	2.39
30	A	62	62	9.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.183	-0.085	-0.016
C2	-0.515	1.278	-0.216
H3	-1.131	2.069	0.256
H4	-0.512	1.464	-1.313
C5	0.917	1.199	0.305
H6	0.960	1.335	1.406
H7	1.601	1.930	-0.165
C8	-0.144	-1.212	0.143
S9	1.519	-0.497	-0.139
H10	-0.353	-2.022	-0.582
O11	-2.385	-0.283	0.019
H12	-0.246	-1.640	1.165

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5318	2.1720	2.1291	2.4828	2.9385	3.4407	1.5412	2.7367	2.1824	1.2178	2.1657
C2	1.5318		1.1077	1.1130	1.5257	2.1931	2.2149	2.5432	2.7013	3.3250	2.4469	3.2399
H3	2.1720	1.1077		1.7919	2.2254	2.4968	2.7679	3.4280	3.7101	4.2482	2.6755	3.9202
H4	2.1291	1.1130	1.7919		2.1754	3.0951	2.4505	3.0686	3.0583	3.5657	2.8859	3.9808
C5	2.4828	1.5257	2.2254	2.1754		1.1101	1.1060	2.6389	1.8542	3.5747	3.6301	3.1867
H6	2.9385	2.1931	2.4968	3.0951	1.1101		1.7976	3.0498	2.4613	4.1173	3.9662	3.2202
H7	3.4407	2.2149	2.7679	2.4505	1.1060	1.7976		3.6070	2.4288	4.4290	4.5625	4.2342
C8	1.5412	2.5432	3.4280	3.0686	2.6389	3.0498	3.6070		1.8318	1.1077	2.4291	1.1123
S9	2.7367	2.7013	3.7101	3.0583	1.8542	2.4613	2.4288	1.8318		2.4552	3.9129	2.4744
H10	2.1824	3.3250	4.2482	3.5657	3.5747	4.1173	4.4290	1.1077	2.4552		2.7412	1.7910
O11	1.2178	2.4469	2.6755	2.8859	3.6301	3.9662	4.5625	2.4291	3.9129	2.7412		2.7802
H12	2.1657	3.2399	3.9202	3.9808	3.1867	3.2202	4.2342	1.1123	2.4744	1.7910	2.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.703	C1	C2	H4	106.142
C1	C2	C5	108.589	C1	C8	S9	108.146
C1	C8	H10	109.864	C1	C8	H12	108.315
C2	C1	C8	111.701	C2	C1	O11	125.341
C2	C5	H6	111.643	C2	C5	H7	113.671
C2	C5	S9	105.701	H3	C2	H4	107.585
H3	C2	C5	114.428	H4	C2	C5	110.074
C5	S9	C8	91.437	H6	C5	H7	108.418
H6	C5	S9	109.696	H7	C5	S9	107.570
C8	C1	O11	122.958	S9	C8	H10	110.869
S9	C8	H12	112.052	H10	C8	H12	107.558

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

using model chemistry: PBEPBE/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	0.029
2	C	-0.012
3	H	0.051
4	H	0.074
5	C	-0.130
6	H	0.071
7	H	0.065
8	C	-0.104
9	S	-0.054
10	H	0.086
11	O	-0.166
12	H	0.089

	x	y	z	Total
	0.900	1.167	0.263	1.497
CHELPG
AIM
ESP

	x	y	z
x	10.278	0.126	-0.233
y	0.126	9.737	0.054
z	-0.233	0.054	6.462

<r²>	187.801
(<r²>)^1/2	13.704

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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