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	hartrees
Energy at 0K	-627.459854
Energy at 298.15K	-627.467609
HF Energy	-627.459854
Nuclear repulsion energy	291.127384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	2964	2.14
2	A	3267	2961	11.24
3	A	3246	2943	16.62
4	A	3202	2903	20.24
5	A	3200	2901	25.71
6	A	3185	2887	8.30
7	A	2001	1814	319.39
8	A	1618	1467	1.73
9	A	1576	1428	1.07
10	A	1574	1427	15.13
11	A	1438	1303	11.38
12	A	1418	1285	9.29
13	A	1351	1224	27.49
14	A	1333	1208	2.88
15	A	1277	1157	3.03
16	A	1251	1134	45.85
17	A	1190	1079	2.13
18	A	1067	967	0.70
19	A	1055	956	4.71
20	A	948	859	5.23
21	A	902	818	2.60
22	A	852	772	1.97
23	A	781	708	5.57
24	A	740	671	1.48
25	A	603	546	4.73
26	A	531	482	7.56
27	A	482	437	7.91
28	A	467	424	5.60
29	A	201	182	1.53
30	A	69	62	13.44

Atom	x (Å)	y (Å)	z (Å)
C1	-1.160	-0.085	-0.012
C2	-0.514	1.269	-0.207
H3	-1.105	2.031	0.281
H4	-0.524	1.468	-1.273
C5	0.917	1.181	0.300
H6	0.966	1.308	1.372
H7	1.574	1.902	-0.160
C8	-0.149	-1.207	0.151
S9	1.484	-0.492	-0.143
H10	-0.362	-2.000	-0.549
O11	-2.327	-0.272	0.010
H12	-0.238	-1.604	1.153

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5126	2.1366	2.0995	2.4524	2.8939	3.3829	1.5191	2.6788	2.1430	1.1820	2.1247
C2	1.5126		1.0807	1.0841	1.5207	2.1644	2.1823	2.5281	2.6640	3.2901	2.3893	3.1902
H3	2.1366	1.0807		1.7515	2.1932	2.4494	2.7177	3.3784	3.6395	4.1818	2.6213	3.8368
H4	2.0995	1.0841	1.7515		2.1519	3.0394	2.4135	3.0539	3.0249	3.5470	2.8156	3.9249
C5	2.4524	1.5207	2.1932	2.1519		1.0807	1.0782	2.6196	1.8210	3.5320	3.5665	3.1332
H6	2.8939	2.1644	2.4494	3.0394	1.0807		1.7519	3.0099	2.4090	4.0490	3.8980	3.1583
H7	3.3829	2.1823	2.7177	2.4135	1.0782	1.7519		3.5682	2.3953	4.3731	4.4691	4.1590
C8	1.5191	2.5281	3.3784	3.0539	2.6196	3.0099	3.5682		1.8075	1.0787	2.3741	1.0814
S9	2.6788	2.6640	3.6395	3.0249	1.8210	2.4090	2.3953	1.8075		2.4184	3.8207	2.4257
H10	2.1430	3.2901	4.1818	3.5470	3.5320	4.0490	4.3731	1.0787	2.4184		2.6755	1.7518
O11	1.1820	2.3893	2.6213	2.8156	3.5665	3.8980	4.4691	2.3741	3.8207	2.6755		2.7282
H12	2.1247	3.1902	3.8368	3.9249	3.1332	3.1583	4.1590	1.0814	2.4257	1.7518	2.7282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.834	C1	C2	H4	106.738
C1	C2	C5	107.896	C1	C8	S9	106.949
C1	C8	H10	110.008	C1	C8	H12	108.400
C2	C1	C8	113.001	C2	C1	O11	124.463
C2	C5	H6	111.491	C2	C5	H7	113.113
C2	C5	S9	105.372	H3	C2	H4	108.011
H3	C2	C5	113.859	H4	C2	C5	110.275
C5	S9	C8	92.431	H6	C5	H7	108.481
H6	C5	S9	109.584	H7	C5	S9	108.703
C8	C1	O11	122.536	S9	C8	H10	111.320
S9	C8	H12	111.734	H10	C8	H12	108.384

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

using model chemistry: HF/Def2TZVPP

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	0.263
2	C	-0.069
3	H	0.077
4	H	0.072
5	C	-0.108
6	H	0.070
7	H	0.082
8	C	-0.075
9	S	-0.079
10	H	0.094
11	O	-0.403
12	H	0.077

	x	y	z	Total
	1.531	1.391	0.440	2.115
CHELPG
AIM
ESP

	x	y	z
x	10.235	0.146	-0.168
y	0.146	9.526	0.083
z	-0.168	0.083	6.950

<r²>	183.382
(<r²>)^1/2	13.542

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

using model chemistry: HF/Def2TZVPP

States and conformations

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