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	hartrees
Energy at 0K	-629.386511
Energy at 298.15K	-629.393823
Nuclear repulsion energy	282.990763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3064	12.21
2	A	3164	3042	2.52
3	A	3138	3016	14.07
4	A	3107	2986	27.21
5	A	3094	2974	14.97
6	A	3057	2939	8.13
7	A	1701	1636	186.15
8	A	1511	1452	5.21
9	A	1473	1416	15.63
10	A	1468	1411	17.27
11	A	1333	1281	13.53
12	A	1305	1254	7.62
13	A	1260	1211	9.55
14	A	1235	1187	18.85
15	A	1183	1137	4.38
16	A	1159	1114	55.92
17	A	1101	1058	1.70
18	A	1021	981	15.85
19	A	995	957	1.14
20	A	889	855	10.97
21	A	840	808	0.18
22	A	770	740	0.94
23	A	719	692	7.54
24	A	637	613	1.42
25	A	556	534	3.77
26	A	477	458	4.50
27	A	439	422	0.07
28	A	424	408	10.96
29	A	172	166	2.12
30	A	60	58	15.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.183	-0.096	-0.017
C2	-0.540	1.278	-0.233
H3	-1.155	2.053	0.236
H4	-0.538	1.465	-1.318
C5	0.901	1.246	0.295
H6	0.945	1.394	1.377
H7	1.559	1.963	-0.200
C8	-0.161	-1.237	0.103
S9	1.560	-0.499	-0.112
H10	-0.341	-1.987	-0.672
O11	-2.409	-0.292	0.049
H12	-0.259	-1.715	1.084

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5324	2.1641	2.1317	2.4984	2.9487	3.4340	1.5369	2.7737	2.1710	1.2431	2.1644
C2	1.5324		1.0953	1.1002	1.5348	2.1941	2.2083	2.5657	2.7528	3.2998	2.4571	3.2817
H3	2.1641	1.0953		1.7724	2.2088	2.4790	2.7502	3.4398	3.7417	4.2197	2.6659	3.9644
H4	2.1317	1.1002	1.7724		2.1724	3.0773	2.4286	3.0761	3.1160	3.5165	2.9074	3.9942
C5	2.4984	1.5348	2.2088	2.1724		1.0934	1.0914	2.7080	1.9092	3.5960	3.6580	3.2768
H6	2.9487	2.1941	2.4790	3.0773	1.0934		1.7852	3.1262	2.4859	4.1580	3.9823	3.3474
H7	3.4340	2.2083	2.7502	2.4286	1.0914	1.7852		3.6457	2.4630	4.4083	4.5707	4.2987
C8	1.5369	2.5657	3.4398	3.0761	2.7080	3.1262	3.6457		1.8847	1.0936	2.4393	1.0948
S9	2.7737	2.7528	3.7417	3.1160	1.9092	2.4859	2.4630	1.8847		2.4782	3.9772	2.4935
H10	2.1710	3.2998	4.2197	3.5165	3.5960	4.1580	4.4083	1.0936	2.4782		2.7691	1.7789
O11	1.2431	2.4571	2.6659	2.9074	3.6580	3.9823	4.5707	2.4393	3.9772	2.7691		2.7777
H12	2.1644	3.2817	3.9644	3.9942	3.2768	3.3474	4.2987	1.0948	2.4935	1.7789	2.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.767	C1	C2	H4	106.995
C1	C2	C5	109.087	C1	C8	S9	107.890
C1	C8	H10	110.103	C1	C8	H12	109.510
C2	C1	C8	113.429	C2	C1	O11	124.244
C2	C5	H6	112.104	C2	C5	H7	113.382
C2	C5	S9	105.614	H3	C2	H4	107.654
H3	C2	C5	113.184	H4	C2	C5	109.965
C5	S9	C8	91.082	H6	C5	H7	109.586
H6	C5	S9	108.706	H7	C5	S9	107.163
C8	C1	O11	122.324	S9	C8	H10	109.756
S9	C8	H12	110.818	H10	C8	H12	108.757

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

using model chemistry: B3LYP/SDD

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	0.230
2	C	-0.402
3	H	0.245
4	H	0.238
5	C	-0.626
6	H	0.251
7	H	0.255
8	C	-0.691
9	S	0.170
10	H	0.270
11	O	-0.212
12	H	0.273

	x	y	z	Total
	1.331	1.506	0.170	2.017
CHELPG
AIM
ESP

	x	y	z
x	9.854	0.339	-0.273
y	0.339	9.162	0.140
z	-0.273	0.140	5.689

<r²>	192.621
(<r²>)^1/2	13.879

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

using model chemistry: B3LYP/SDD

States and conformations

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