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	hartrees
Energy at 0K	-629.355614
Energy at 298.15K	-629.362992
Nuclear repulsion energy	287.007780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3035	14.44
2	A	3042	3019	12.03
3	A	3026	3002	20.86
4	A	2995	2972	20.38
5	A	2983	2960	26.09
6	A	2962	2939	9.36
7	A	1758	1745	320.65
8	A	1473	1462	0.04
9	A	1461	1450	3.43
10	A	1434	1423	4.32
11	A	1326	1316	1.08
12	A	1277	1267	5.52
13	A	1266	1257	9.62
14	A	1215	1205	1.80
15	A	1149	1141	2.20
16	A	1085	1076	3.22
17	A	1018	1010	22.69
18	A	1001	993	1.05
19	A	983	975	72.23
20	A	882	875	9.71
21	A	847	840	5.83
22	A	809	803	21.43
23	A	648	643	2.80
24	A	585	580	17.88
25	A	567	562	30.83
26	A	462	459	2.19
27	A	454	451	1.32
28	A	370	368	4.84
29	A	220	218	1.34
30	A	126	125	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.140	1.436	0.187
H2	-0.606	2.270	-0.359
H3	-0.155	1.695	1.262
C4	1.285	1.097	-0.285
H5	2.031	1.807	0.105
H6	1.329	1.138	-1.386
C7	1.606	-0.344	0.185
H8	1.890	-0.373	1.248
H9	2.408	-0.809	-0.405
C10	-1.026	0.184	0.018
O11	-2.238	0.157	-0.052
S12	0.041	-1.326	-0.042

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1001	1.1059	1.5386	2.2042	2.1721	2.4936	2.9191	3.4471	1.5432	2.4690	2.7779
H2	1.1001		1.7776	2.2262	2.7176	2.4655	3.4674	3.9747	4.3088	2.1610	2.6874	3.6679
H3	1.1059	1.7776		2.1962	2.4757	3.0855	2.9017	2.9086	3.9520	2.1423	2.9039	3.2970
C4	1.5386	2.2262	2.1962		1.1018	1.1023	1.5496	2.2088	2.2158	2.5031	3.6538	2.7347
H5	2.2042	2.7176	2.4757	1.1018		1.7792	2.1941	2.4653	2.6921	3.4626	4.5801	3.7149
H6	2.1721	2.4655	3.0855	1.1023	1.7792		2.1772	3.0881	2.4326	2.9025	3.9324	3.0877
C7	2.4936	3.4674	2.9017	1.5496	2.1941	2.1772		1.1010	1.0986	2.6900	3.8845	1.8617
H8	2.9191	3.9747	2.9086	2.2088	2.4653	3.0881	1.1010		1.7868	3.2138	4.3609	2.4483
H9	3.4471	4.3088	3.9520	2.2158	2.6921	2.4326	1.0986	1.7868		3.5994	4.7586	2.4491
C10	1.5432	2.1610	2.1423	2.5031	3.4626	2.9025	2.6900	3.2138	3.5994		1.2147	1.8505
O11	2.4690	2.6874	2.9039	3.6538	4.5801	3.9324	3.8845	4.3609	4.7586	1.2147		2.7200
S12	2.7779	3.6679	3.2970	2.7347	3.7149	3.0877	1.8617	2.4483	2.4491	1.8505	2.7200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.133	C1	C4	H6	109.565
C1	C4	C7	107.700	C1	C10	O11	126.674
C1	C10	S12	109.551	H2	C1	H3	107.375
H2	C1	C4	114.033	H2	C1	C10	108.518
H3	C1	C4	111.240	H3	C1	C10	106.774
C4	C1	C10	108.627	C4	C7	H8	111.769
C4	C7	H9	112.475	C4	C7	S12	106.215
H5	C4	H6	107.654	H5	C4	C7	110.549
H6	C4	C7	109.214	C7	S12	C10	92.874
H8	C7	H9	108.643	H8	C7	S12	108.722
H9	C7	S12	108.903	O11	C10	S12	123.770

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-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	-0.196
2	H	0.124
3	H	0.127
4	C	-0.173
5	H	0.098
6	H	0.114
7	C	-0.311
8	H	0.131
9	H	0.129
10	C	0.247
11	O	-0.391
12	S	0.101

	x	y	z	Total
	3.447	1.890	0.368	3.949
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>	183.393
(<r²>)^1/2	13.542

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

using model chemistry: BLYP/6-31G**

States and conformations

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