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	hartrees
Energy at 0K	-629.245771
Energy at 298.15K	-629.252883
Nuclear repulsion energy	280.263668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	3076	8.97
2	A	3072	3049	1.89
3	A	3040	3017	19.95
4	A	3025	3002	15.60
5	A	3013	2991	12.57
6	A	2964	2942	6.59
7	A	1651	1639	138.20
8	A	1495	1484	1.95
9	A	1455	1444	7.99
10	A	1447	1436	11.44
11	A	1300	1290	5.29
12	A	1270	1260	16.79
13	A	1218	1209	5.71
14	A	1196	1187	20.37
15	A	1151	1142	1.38
16	A	1092	1084	64.60
17	A	1066	1058	4.31
18	A	986	979	13.60
19	A	965	957	0.71
20	A	861	854	9.42
21	A	812	806	0.86
22	A	726	720	0.26
23	A	689	683	8.62
24	A	602	598	1.18
25	A	532	528	4.32
26	A	460	457	4.51
27	A	422	419	0.71
28	A	410	407	7.88
29	A	161	160	2.33
30	A	47	46	13.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.194	-0.101	-0.016
C2	-0.553	1.283	-0.235
H3	-1.179	2.053	0.245
H4	-0.566	1.477	-1.325
C5	0.893	1.277	0.284
H6	0.950	1.441	1.370
H7	1.551	1.987	-0.231
C8	-0.168	-1.251	0.088
S9	1.586	-0.503	-0.100
H10	-0.336	-1.987	-0.712
O11	-2.423	-0.302	0.059
H12	-0.270	-1.758	1.061

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5412	2.1703	2.1447	2.5189	2.9823	3.4562	1.5439	2.8096	2.1855	1.2475	2.1809
C2	1.5412		1.1022	1.1078	1.5363	2.2045	2.2192	2.5834	2.7898	3.3119	2.4687	3.3176
H3	2.1703	1.1022		1.7815	2.2131	2.4850	2.7728	3.4589	3.7814	4.2367	2.6697	4.0022
H4	2.1447	1.1078	1.7815		2.1815	3.0928	2.4374	3.0976	3.1700	3.5248	2.9201	4.0302
C5	2.5189	1.5363	2.2131	2.1815		1.0997	1.0971	2.7490	1.9489	3.6276	3.6796	3.3417
H6	2.9823	2.2045	2.4850	3.0928	1.0997		1.7961	3.1846	2.5194	4.2121	4.0166	3.4375
H7	3.4562	2.2192	2.7728	2.4374	1.0971	1.7961		3.6805	2.4942	4.4259	4.5956	4.3603
C8	1.5439	2.5834	3.4589	3.0976	2.7490	3.1846	3.6805		1.9160	1.1001	2.4462	1.1016
S9	2.8096	2.7898	3.7814	3.1700	1.9489	2.5194	2.4942	1.9160		2.5038	4.0166	2.5228
H10	2.1855	3.3119	4.2367	3.5248	3.6276	4.2121	4.4259	1.1001	2.5038		2.7907	1.7889
O11	1.2475	2.4687	2.6697	2.9201	3.6796	4.0166	4.5956	2.4462	4.0166	2.7907		2.7856
H12	2.1809	3.3176	4.0022	4.0302	3.3417	3.4375	4.3603	1.1016	2.5228	1.7889	2.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.242	C1	C2	H4	106.981
C1	C2	C5	109.865	C1	C8	S9	108.108
C1	C8	H10	110.373	C1	C8	H12	109.920
C2	C1	C8	113.723	C2	C1	O11	124.224
C2	C5	H6	112.441	C2	C5	H7	113.809
C2	C5	S9	105.742	H3	C2	H4	107.434
H3	C2	C5	112.984	H4	C2	C5	110.132
C5	S9	C8	90.675	H6	C5	H7	109.684
H6	C5	S9	108.212	H7	C5	S9	106.563
C8	C1	O11	122.048	S9	C8	H10	109.221
S9	C8	H12	110.526	H10	C8	H12	108.689

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

using model chemistry: BLYP/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	0.346
2	C	-0.267
3	H	0.162
4	H	0.174
5	C	-0.431
6	H	0.167
7	H	0.166
8	C	-0.502
9	S	0.162
10	H	0.192
11	O	-0.361
12	H	0.191

	x	y	z	Total
	0.778	1.429	0.156	1.635
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>	195.775
(<r²>)^1/2	13.992

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

using model chemistry: BLYP/6-31G

States and conformations

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