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	hartrees
Energy at 0K	-629.305087
Energy at 298.15K	-629.312525
HF Energy	-629.305087
Nuclear repulsion energy	288.930178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3017	3.42
2	A	3173	3005	0.38
3	A	3161	2994	4.66
4	A	3117	2952	19.72
5	A	3100	2936	11.01
6	A	3090	2926	3.11
7	A	1909	1807	220.19
8	A	1521	1440	2.63
9	A	1475	1396	4.75
10	A	1473	1395	13.54
11	A	1327	1257	7.63
12	A	1317	1247	19.85
13	A	1249	1183	31.29
14	A	1238	1172	3.62
15	A	1183	1121	9.69
16	A	1168	1106	41.24
17	A	1113	1054	3.97
18	A	1018	964	7.58
19	A	990	938	1.00
20	A	887	840	7.14
21	A	847	802	2.00
22	A	811	768	0.70
23	A	746	706	5.32
24	A	703	665	0.74
25	A	566	536	4.19
26	A	492	466	5.40
27	A	451	427	5.54
28	A	430	408	3.32
29	A	194	184	2.13
30	A	64	60	11.55

Atom	x (Å)	y (Å)	z (Å)
C1	-1.156	-0.081	-0.022
C2	-0.516	1.254	-0.269
H3	-1.101	2.071	0.158
H4	-0.432	1.392	-1.354
C5	0.893	1.168	0.343
H6	0.816	1.204	1.435
H7	1.562	1.966	0.018
C8	-0.154	-1.199	0.128
S9	1.511	-0.477	-0.139
H10	-0.349	-1.981	-0.609
O11	-2.356	-0.278	0.048
H12	-0.238	-1.641	1.126

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5011	2.1607	2.1134	2.4271	2.7683	3.4025	1.5081	2.6988	2.1459	1.2181	2.1429
C2	1.5011		1.0918	1.0967	1.5388	2.1637	2.2151	2.5113	2.6695	3.2575	2.4152	3.2254
H3	2.1607	1.0918		1.7869	2.1973	2.4619	2.6689	3.4047	3.6621	4.1924	2.6657	3.9320
H4	2.1134	1.0967	1.7869		2.1650	3.0616	2.4877	2.9976	2.9578	3.4554	2.9075	3.9222
C5	2.4271	1.5388	2.1973	2.1650		1.0954	1.0909	2.5972	1.8229	3.5165	3.5683	3.1272
H6	2.7683	2.1637	2.4619	3.0616	1.0954		1.7736	2.9026	2.4064	3.9600	3.7658	3.0492
H7	3.4025	2.2151	2.6689	2.4877	1.0909	1.7736		3.6019	2.4491	4.4299	4.5149	4.1802
C8	1.5081	2.5113	3.4047	2.9976	2.5972	2.9026	3.6019		1.8346	1.0921	2.3874	1.0948
S9	2.6988	2.6695	3.6621	2.9578	1.8229	2.4064	2.4491	1.8346		2.4376	3.8766	2.4523
H10	2.1459	3.2575	4.1924	3.4554	3.5165	3.9600	4.4299	1.0921	2.4376		2.7126	1.7718
O11	1.2181	2.4152	2.6657	2.9075	3.5683	3.7658	4.5149	2.3874	3.8766	2.7126		2.7390
H12	2.1429	3.2254	3.9320	3.9222	3.1272	3.0492	4.1802	1.0948	2.4523	1.7718	2.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	111.909	C1	C2	H4	107.872
C1	C2	C5	105.950	C1	C8	S9	107.272
C1	C8	H10	110.202	C1	C8	H12	109.805
C2	C1	C8	113.129	C2	C1	O11	124.968
C2	C5	H6	109.295	C2	C5	H7	113.687
C2	C5	S9	104.826	H3	C2	H4	109.474
H3	C2	C5	112.169	H4	C2	C5	109.317
C5	S9	C8	90.484	H6	C5	H7	108.440
H6	C5	S9	108.513	H7	C5	S9	111.932
C8	C1	O11	121.901	S9	C8	H10	110.193
S9	C8	H12	111.151	H10	C8	H12	108.223

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

using model chemistry: M06-2X/6-31G*

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	0.440
2	C	-0.387
3	H	0.205
4	H	0.213
5	C	-0.482
6	H	0.201
7	H	0.209
8	C	-0.546
9	S	0.122
10	H	0.230
11	O	-0.428
12	H	0.223

	x	y	z	Total
	1.041	1.299	0.419	1.717
CHELPG
AIM
ESP

	x	y	z
x	9.600	0.120	-0.215
y	0.120	8.891	0.053
z	-0.215	0.053	6.348

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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