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	hartrees
Energy at 0K	-629.465055
Energy at 298.15K	-629.472711
Nuclear repulsion energy	291.749100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3029	9.55
2	A	3152	3020	6.84
3	A	3134	3003	15.83
4	A	3089	2960	19.87
5	A	3081	2952	23.13
6	A	3064	2937	6.05
7	A	1819	1744	416.55
8	A	1483	1421	1.22
9	A	1466	1405	6.92
10	A	1441	1381	8.72
11	A	1353	1297	0.22
12	A	1306	1252	4.77
13	A	1293	1239	5.24
14	A	1242	1190	1.96
15	A	1186	1137	0.61
16	A	1112	1066	19.87
17	A	1081	1036	56.54
18	A	1037	994	40.74
19	A	1023	980	1.09
20	A	935	896	7.34
21	A	865	829	7.31
22	A	836	802	11.03
23	A	706	676	2.23
24	A	639	613	39.75
25	A	602	577	11.34
26	A	483	463	0.73
27	A	478	458	1.98
28	A	406	389	3.50
29	A	227	217	1.14
30	A	130	125	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.120	1.415	0.185
H2	-0.579	2.250	-0.354
H3	-0.131	1.665	1.257
C4	1.282	1.063	-0.285
H5	2.035	1.761	0.100
H6	1.322	1.096	-1.382
C7	1.574	-0.362	0.187
H8	1.852	-0.391	1.247
H9	2.366	-0.842	-0.398
C10	-0.999	0.188	0.020
O11	-2.199	0.171	-0.052
S12	0.019	-1.295	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0950	1.1009	1.5203	2.1845	2.1534	2.4556	2.8776	3.4079	1.5191	2.4341	2.7236
H2	1.0950		1.7720	2.2088	2.6981	2.4503	3.4286	3.9310	4.2704	2.1383	2.6532	3.6091
H3	1.1009	1.7720		2.1768	2.4576	3.0658	2.8572	2.8567	3.9060	2.1138	2.8673	3.2368
C4	1.5203	2.2088	2.1768		1.0970	1.0975	1.5293	2.1878	2.1943	2.4624	3.6007	2.6857
H5	2.1845	2.6981	2.4576	1.0970		1.7736	2.1746	2.4454	2.6707	3.4191	4.5252	3.6641
H6	2.1534	2.4503	3.0658	1.0975	1.7736		2.1561	3.0662	2.4107	2.8600	3.8758	3.0342
C7	2.4556	3.4286	2.8572	1.5293	2.1746	2.1561		1.0968	1.0946	2.6367	3.8178	1.8279
H8	2.8776	3.9310	2.8567	2.1878	2.4454	3.0662	1.0968		1.7812	3.1580	4.2912	2.4175
H9	3.4079	4.2704	3.9060	2.1943	2.6707	2.4107	1.0946	1.7812		3.5437	4.6883	2.4161
C10	1.5191	2.1383	2.1138	2.4624	3.4191	2.8600	2.6367	3.1580	3.5437		1.2017	1.7999
O11	2.4341	2.6532	2.8673	3.6007	4.5252	3.8758	3.8178	4.2912	4.6883	1.2017		2.6586
S12	2.7236	3.6091	3.2368	2.6857	3.6641	3.0342	1.8279	2.4175	2.4161	1.7999	2.6586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.140	C1	C4	H6	109.634
C1	C4	C7	107.263	C1	C10	O11	126.533
C1	C10	S12	110.007	H2	C1	H3	107.601
H2	C1	C4	114.268	H2	C1	C10	108.686
H3	C1	C4	111.282	H3	C1	C10	106.478
C4	C1	C10	108.223	C4	C7	H8	111.782
C4	C7	H9	112.440	C4	C7	S12	105.916
H5	C4	H6	107.841	H5	C4	C7	110.710
H6	C4	C7	109.228	C7	S12	C10	93.239
H8	C7	H9	108.738	H8	C7	S12	108.923
H9	C7	S12	108.932	O11	C10	S12	123.458

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

using model chemistry: mPW1PW91/aug-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	0.299
2	H	-0.153
3	H	-0.103
4	C	0.558
5	H	-0.136
6	H	-0.292
7	C	0.168
8	H	-0.175
9	H	-0.104
10	C	0.164
11	O	-0.553
12	S	0.327

	x	y	z	Total
	3.972	1.720	0.365	4.344
CHELPG
AIM
ESP

	x	y	z
x	11.819	-0.421	0.103
y	-0.421	11.091	0.116
z	0.103	0.116	7.904

<r²>	178.482
(<r²>)^1/2	13.360

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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