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	hartrees
Energy at 0K	-51.079076
Energy at 298.15K	-51.086784
Nuclear repulsion energy	121.335532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3341	3000	10.08
2	A	3337	2996	30.61
3	A	3318	2980	19.94
4	A	3271	2938	30.29
5	A	3268	2934	47.79
6	A	3253	2921	21.38
7	A	2013	1808	335.14
8	A	1630	1464	1.15
9	A	1590	1428	7.33
10	A	1587	1425	7.53
11	A	1449	1301	11.67
12	A	1428	1282	21.93
13	A	1374	1233	42.81
14	A	1337	1201	2.71
15	A	1283	1152	10.31
16	A	1266	1137	26.26
17	A	1193	1072	3.35
18	A	1067	958	1.44
19	A	1059	951	5.22
20	A	950	853	5.83
21	A	906	814	1.90
22	A	865	776	3.25
23	A	790	709	5.91
24	A	748	672	2.11
25	A	599	537	4.37
26	A	520	467	7.47
27	A	477	428	6.78
28	A	461	414	8.58
29	A	200	179	1.64
30	A	68	61	14.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.943	-0.039	-0.017
C2	-0.005	-1.227	-0.205
H3	0.380	-2.093	0.329
H4	-0.022	-1.459	-1.271
C5	-1.400	-0.788	0.266
H6	-1.498	-0.872	1.346
H7	-2.199	-1.357	-0.199
C8	0.198	1.304	0.085
S9	-1.564	0.967	-0.243
H10	0.601	2.004	-0.641
O11	2.138	-0.123	0.049
H12	0.350	1.712	1.082

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5319	2.1580	2.1263	2.4761	2.9174	3.4126	1.5395	2.7107	2.1637	1.1998	2.1507
C2	1.5319		1.0877	1.0904	1.5369	2.1829	2.1983	2.5565	2.6922	3.3167	2.4242	3.2288
H3	2.1580	1.0877		1.7670	2.2083	2.4609	2.7337	3.4113	3.6704	4.2165	2.6553	3.8794
H4	2.1263	1.0904	1.7670		2.1705	3.0617	2.4289	3.0860	3.0528	3.5748	2.8625	3.9664
C5	2.4761	1.5369	2.2083	2.1705		1.0882	1.0859	2.6390	1.8347	3.5527	3.6066	3.1592
H6	2.9174	2.1829	2.4609	3.0617	1.0882		1.7652	3.0338	2.4315	4.0775	3.9326	3.1879
H7	3.4126	2.1983	2.7337	2.4289	1.0859	1.7652		3.5934	2.4102	4.3972	4.5164	4.1909
C8	1.5395	2.5565	3.4113	3.0860	2.6390	3.0338	3.5934		1.8235	1.0858	2.4090	1.0881
S9	2.7107	2.6922	3.6704	3.0528	1.8347	2.4315	2.4102	1.8235		2.4329	3.8702	2.4444
H10	2.1637	3.3167	4.2165	3.5748	3.5527	4.0775	4.3972	1.0858	2.4329		2.7141	1.7657
O11	1.1998	2.4242	2.6553	2.8625	3.6066	3.9326	4.5164	2.4090	3.8702	2.7141		2.7625
H12	2.1507	3.2288	3.8794	3.9664	3.1592	3.1879	4.1909	1.0881	2.4444	1.7657	2.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.765	C1	C2	H4	107.153
C1	C2	C5	107.581	C1	C8	S9	107.117
C1	C8	H10	109.802	C1	C8	H12	108.644
C2	C1	C8	112.684	C2	C1	O11	124.655
C2	C5	H6	111.370	C2	C5	H7	112.760
C2	C5	S9	105.637	H3	C2	H4	108.436
H3	C2	C5	113.473	H4	C2	C5	110.248
C5	S9	C8	92.339	H6	C5	H7	108.565
H6	C5	S9	109.940	H7	C5	S9	108.493
C8	C1	O11	122.661	S9	C8	H10	110.933
S9	C8	H12	111.680	H10	C8	H12	108.626

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

using model chemistry: HF/CEP-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	-0.154
2	C	-0.036
3	H	0.155
4	H	0.129
5	C	-0.293
6	H	0.135
7	H	0.172
8	C	-0.196
9	S	-0.079
10	H	0.179
11	O	-0.167
12	H	0.154

	x	y	z	Total
	-1.766	-1.092	0.390	2.113
CHELPG
AIM
ESP

	x	y	z
x	9.617	0.011	0.323
y	0.011	8.719	-0.320
z	0.323	-0.320	5.777

<r²>	132.350
(<r²>)^1/2	11.504

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

using model chemistry: HF/CEP-31G*

States and conformations

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