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	hartrees
Energy at 0K	-629.372476
Energy at 298.15K	-629.379961
HF Energy	-629.372476
Nuclear repulsion energy	288.757147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3025	4.98
2	A	3168	3018	0.19
3	A	3157	3007	6.57
4	A	3100	2953	24.67
5	A	3091	2945	12.25
6	A	3081	2935	5.00
7	A	1861	1773	261.69
8	A	1504	1433	3.58
9	A	1459	1390	6.26
10	A	1457	1388	17.68
11	A	1320	1258	20.55
12	A	1314	1252	3.69
13	A	1253	1193	27.41
14	A	1235	1177	2.45
15	A	1182	1126	7.26
16	A	1165	1110	46.83
17	A	1112	1059	2.50
18	A	1012	964	7.51
19	A	994	947	0.85
20	A	884	842	6.56
21	A	842	802	1.94
22	A	806	767	0.68
23	A	740	705	6.66
24	A	696	663	0.95
25	A	568	541	4.29
26	A	494	471	5.48
27	A	451	430	4.92
28	A	436	416	4.54
29	A	181	173	2.29
30	A	75	72	13.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.169	-0.083	-0.001
C2	-0.517	1.276	-0.206
H3	-1.113	2.048	0.288
H4	-0.533	1.474	-1.284
C5	0.920	1.188	0.295
H6	0.974	1.331	1.378
H7	1.581	1.913	-0.182
C8	-0.144	-1.208	0.149
S9	1.503	-0.495	-0.141
H10	-0.362	-1.999	-0.571
O11	-2.361	-0.281	0.006
H12	-0.237	-1.628	1.156

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5205	2.1507	2.1159	2.4632	2.9141	3.4031	1.5297	2.7068	2.1563	1.2088	2.1431
C2	1.5205		1.0928	1.0968	1.5247	2.1764	2.1936	2.5367	2.6871	3.2989	2.4225	3.2190
H3	2.1507	1.0928		1.7711	2.2069	2.4612	2.7380	3.3999	3.6729	4.2047	2.6576	3.8767
H4	2.1159	1.0968	1.7711		2.1650	3.0628	2.4246	3.0662	3.0545	3.5502	2.8442	3.9580
C5	2.4632	1.5247	2.2069	2.1650		1.0937	1.0908	2.6263	1.8342	3.5434	3.6070	3.1640
H6	2.9141	2.1764	2.4612	3.0628	1.0937		1.7723	3.0343	2.4333	4.0833	3.9506	3.2044
H7	3.4031	2.1936	2.7380	2.4246	1.0908	1.7723		3.5817	2.4100	4.3858	4.5161	4.1992
C8	1.5297	2.5367	3.3999	3.0662	2.6263	3.0343	3.5817		1.8174	1.0917	2.4077	1.0950
S9	2.7068	2.6871	3.6729	3.0545	1.8342	2.4333	2.4100	1.8174		2.4339	3.8726	2.4476
H10	2.1563	3.2989	4.2047	3.5502	3.5434	4.0833	4.3858	1.0917	2.4339		2.6985	1.7711
O11	1.2088	2.4225	2.6576	2.8442	3.6070	3.9506	4.5161	2.4077	3.8726	2.6985		2.7655
H12	2.1431	3.2190	3.8767	3.9580	3.1640	3.2044	4.1992	1.0950	2.4476	1.7711	2.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.686	C1	C2	H4	106.767
C1	C2	C5	107.976	C1	C8	S9	107.631
C1	C8	H10	109.555	C1	C8	H12	108.339
C2	C1	C8	112.540	C2	C1	O11	124.758
C2	C5	H6	111.381	C2	C5	H7	112.960
C2	C5	S9	105.891	H3	C2	H4	107.972
H3	C2	C5	113.924	H4	C2	C5	110.284
C5	S9	C8	91.978	H6	C5	H7	108.444
H6	C5	S9	109.818	H7	C5	S9	108.261
C8	C1	O11	122.666	S9	C8	H10	111.109
S9	C8	H12	111.968	H10	C8	H12	108.186

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

using model chemistry: wB97X-D/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	0.130
2	C	-0.179
3	H	0.197
4	H	0.208
5	C	-0.467
6	H	0.200
7	H	0.199
8	C	-0.350
9	S	0.022
10	H	0.222
11	O	-0.403
12	H	0.221

	x	y	z	Total
	1.381	1.412	0.420	2.019
CHELPG
AIM
ESP

	x	y	z
x	10.853	0.082	-0.082
y	0.082	9.828	-0.050
z	-0.082	-0.050	7.556

<r²>	185.793
(<r²>)^1/2	13.631

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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