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	hartrees
Energy at 0K	-629.344929
Energy at 298.15K	-629.352318
Nuclear repulsion energy	288.268119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3034	4.74
2	A	3132	3022	0.47
3	A	3127	3017	6.42
4	A	3066	2959	25.84
5	A	3057	2950	13.62
6	A	3051	2944	4.15
7	A	1846	1781	216.83
8	A	1462	1411	2.34
9	A	1409	1359	4.80
10	A	1406	1357	15.41
11	A	1292	1246	12.71
12	A	1274	1230	17.82
13	A	1214	1172	16.38
14	A	1201	1159	25.96
15	A	1153	1113	13.93
16	A	1140	1100	26.75
17	A	1076	1038	2.22
18	A	1005	969	10.15
19	A	961	927	0.53
20	A	861	831	7.06
21	A	822	793	2.78
22	A	794	766	0.93
23	A	729	704	5.40
24	A	678	654	0.93
25	A	560	540	4.28
26	A	484	467	4.85
27	A	445	429	3.65
28	A	429	414	4.14
29	A	189	183	2.21
30	A	65	63	10.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.176	-0.086	-0.015
C2	-0.514	1.271	-0.214
H3	-1.123	2.056	0.259
H4	-0.515	1.459	-1.303
C5	0.914	1.192	0.301
H6	0.960	1.331	1.393
H7	1.589	1.919	-0.169
C8	-0.144	-1.208	0.139
S9	1.508	-0.494	-0.136
H10	-0.352	-2.008	-0.587
O11	-2.366	-0.279	0.021
H12	-0.245	-1.638	1.151

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5228	2.1594	2.1172	2.4694	2.9246	3.4189	1.5321	2.7175	2.1681	1.2067	2.1527
C2	1.5228		1.0999	1.1048	1.5203	2.1823	2.2015	2.5318	2.6858	3.3044	2.4269	3.2249
H3	2.1594	1.0999		1.7794	2.2126	2.4799	2.7491	3.4093	3.6851	4.2216	2.6559	3.8995
H4	2.1172	1.1048	1.7794		2.1649	3.0763	2.4344	3.0549	3.0449	3.5442	2.8640	3.9606
C5	2.4694	1.5203	2.2126	2.1649		1.1020	1.0983	2.6279	1.8404	3.5536	3.6057	3.1737
H6	2.9246	2.1823	2.4799	3.0763	1.1020		1.7838	3.0399	2.4436	4.0977	3.9423	3.2136
H7	3.4189	2.2015	2.7491	2.4344	1.0983	1.7838		3.5891	2.4150	4.4006	4.5294	4.2143
C8	1.5321	2.5318	3.4093	3.0549	2.6279	3.0399	3.5891		1.8212	1.0997	2.4111	1.1036
S9	2.7175	2.6858	3.6851	3.0449	1.8404	2.4436	2.4150	1.8212		2.4401	3.8836	2.4573
H10	2.1681	3.3044	4.2216	3.5442	3.5536	4.0977	4.4006	1.0997	2.4401		2.7232	1.7794
O11	1.2067	2.4269	2.6559	2.8640	3.6057	3.9423	4.5294	2.4111	3.8836	2.7232		2.7605
H12	2.1527	3.2249	3.8995	3.9606	3.1737	3.2136	4.2143	1.1036	2.4573	1.7794	2.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.790	C1	C2	H4	106.270
C1	C2	C5	108.483	C1	C8	S9	107.963
C1	C8	H10	109.840	C1	C8	H12	108.425
C2	C1	C8	111.940	C2	C1	O11	125.128
C2	C5	H6	111.659	C2	C5	H7	113.448
C2	C5	S9	105.709	H3	C2	H4	107.626
H3	C2	C5	114.270	H4	C2	C5	110.106
C5	S9	C8	91.728	H6	C5	H7	108.327
H6	C5	S9	109.731	H7	C5	S9	107.846
C8	C1	O11	122.932	S9	C8	H10	110.887
S9	C8	H12	111.972	H10	C8	H12	107.721

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

using model chemistry: B3PW91/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	0.058
2	C	-0.039
3	H	0.067
4	H	0.087
5	C	-0.152
6	H	0.083
7	H	0.079
8	C	-0.125
9	S	-0.058
10	H	0.101
11	O	-0.202
12	H	0.102

	x	y	z	Total
	1.017	1.223	0.275	1.614
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	185.684
(<r²>)^1/2	13.627

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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