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	hartrees
Energy at 0K	-627.150454
Energy at 298.15K	-627.157759
Nuclear repulsion energy	289.904845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3029	1.59
2	A	3072	3014	0.94
3	A	3066	3009	3.37
4	A	3007	2951	19.57
5	A	2987	2931	12.02
6	A	2985	2929	1.62
7	A	1834	1800	188.44
8	A	1448	1421	5.36
9	A	1395	1369	9.97
10	A	1391	1365	17.61
11	A	1265	1241	22.38
12	A	1255	1232	14.54
13	A	1200	1177	17.48
14	A	1182	1160	29.60
15	A	1139	1117	38.86
16	A	1125	1104	4.28
17	A	1063	1043	4.48
18	A	999	980	12.08
19	A	948	930	0.89
20	A	854	838	9.95
21	A	818	803	2.91
22	A	793	778	0.59
23	A	731	717	5.27
24	A	677	664	0.53
25	A	550	540	5.18
26	A	476	467	3.95
27	A	438	430	4.19
28	A	416	408	4.40
29	A	194	191	3.17
30	A	71	69	12.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.164	-0.080	-0.013
C2	-0.501	1.263	-0.210
H3	-1.114	2.054	0.254
H4	-0.492	1.446	-1.303
C5	0.913	1.175	0.309
H6	0.949	1.305	1.406
H7	1.594	1.911	-0.145
C8	-0.142	-1.193	0.160
S9	1.494	-0.494	-0.148
H10	-0.366	-2.015	-0.539
O11	-2.359	-0.275	0.005
H12	-0.242	-1.596	1.186

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5106	2.1515	2.1082	2.4481	2.8977	3.4043	1.5209	2.6938	2.1587	1.2103	2.1419
C2	1.5106		1.1030	1.1086	1.5086	2.1711	2.1940	2.5090	2.6591	3.2977	2.4212	3.1921
H3	2.1515	1.1030		1.7833	2.2096	2.4783	2.7408	3.3904	3.6682	4.2132	2.6527	3.8668
H4	2.1082	1.1086	1.7833		2.1557	3.0717	2.4309	3.0375	3.0073	3.5475	2.8561	3.9389
C5	2.4481	1.5086	2.2096	2.1557		1.1050	1.1010	2.5963	1.8256	3.5403	3.5912	3.1276
H6	2.8977	2.1711	2.4783	3.0717	1.1050		1.7862	2.9964	2.4389	4.0661	3.9236	3.1431
H7	3.4043	2.1940	2.7408	2.4309	1.1010	1.7862		3.5691	2.4068	4.4059	4.5193	4.1764
C8	1.5209	2.5090	3.3904	3.0375	2.5963	2.9964	3.5691		1.8055	1.1024	2.4041	1.1075
S9	2.6938	2.6591	3.6682	3.0073	1.8256	2.4389	2.4068	1.8055		2.4346	3.8620	2.4517
H10	2.1587	3.2977	4.2132	3.5475	3.5403	4.0661	4.4059	1.1024	2.4346		2.7013	1.7798
O11	1.2103	2.4212	2.6527	2.8561	3.5912	3.9236	4.5193	2.4041	3.8620	2.7013		2.7603
H12	2.1419	3.1921	3.8668	3.9389	3.1276	3.1431	4.1764	1.1075	2.4517	1.7798	2.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.831	C1	C2	H4	106.179
C1	C2	C5	108.361	C1	C8	S9	107.853
C1	C8	H10	109.720	C1	C8	H12	108.126
C2	C1	C8	111.716	C2	C1	O11	125.343
C2	C5	H6	111.410	C2	C5	H7	113.520
C2	C5	S9	105.396	H3	C2	H4	107.482
H3	C2	C5	114.689	H4	C2	C5	109.968
C5	S9	C8	91.285	H6	C5	H7	108.138
H6	C5	S9	110.217	H7	C5	S9	108.083
C8	C1	O11	122.941	S9	C8	H10	111.388
S9	C8	H12	112.406	H10	C8	H12	107.289

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

using model chemistry: LSDA/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	0.397
2	C	-0.415
3	H	0.213
4	H	0.228
5	C	-0.500
6	H	0.212
7	H	0.217
8	C	-0.570
9	S	0.112
10	H	0.241
11	O	-0.371
12	H	0.235

	x	y	z	Total
	0.923	1.289	0.403	1.636
CHELPG
AIM
ESP

	x	y	z
x	9.926	0.085	-0.219
y	0.085	9.108	0.014
z	-0.219	0.014	6.470

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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