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	hartrees
Energy at 0K	-629.490309
Energy at 298.15K	-629.497751
Nuclear repulsion energy	291.042677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3020	5.02
2	A	3150	3015	0.54
3	A	3134	3000	8.30
4	A	3082	2949	24.30
5	A	3069	2937	14.04
6	A	3067	2935	3.58
7	A	1849	1770	235.73
8	A	1490	1426	2.50
9	A	1440	1378	1.71
10	A	1438	1376	17.66
11	A	1306	1250	13.24
12	A	1293	1237	10.64
13	A	1229	1176	12.40
14	A	1219	1167	21.17
15	A	1166	1116	10.47
16	A	1154	1104	35.97
17	A	1095	1048	2.36
18	A	1010	967	8.44
19	A	971	929	0.51
20	A	871	834	6.02
21	A	834	798	2.25
22	A	804	770	0.54
23	A	739	707	5.65
24	A	693	663	0.73
25	A	558	534	4.38
26	A	492	471	4.97
27	A	449	430	6.71
28	A	423	405	2.64
29	A	192	184	1.90
30	A	64	61	10.92

Atom	x (Å)	y (Å)	z (Å)
C1	-1.163	-0.082	-0.012
C2	-0.503	1.267	-0.198
H3	-1.100	2.037	0.284
H4	-0.505	1.465	-1.271
C5	0.918	1.172	0.309
H6	0.969	1.290	1.389
H7	1.586	1.894	-0.149
C8	-0.143	-1.194	0.180
S9	1.484	-0.493	-0.160
H10	-0.363	-2.018	-0.490
O11	-2.346	-0.274	-0.011
H12	-0.220	-1.559	1.205

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5126	2.1400	2.1008	2.4506	2.8967	3.3883	1.5210	2.6823	2.1489	1.1983	2.1330
C2	1.5126		1.0871	1.0915	1.5123	2.1654	2.1824	2.5152	2.6549	3.3008	2.4087	3.1674
H3	2.1400	1.0871		1.7607	2.1964	2.4624	2.7250	3.3709	3.6437	4.1935	2.6413	3.8146
H4	2.1008	1.0915	1.7607		2.1466	3.0467	2.4118	3.0511	3.0046	3.5728	2.8287	3.9190
C5	2.4506	1.5123	2.1964	2.1466		1.0882	1.0848	2.5957	1.8199	3.5294	3.5841	3.0916
H6	2.8967	2.1654	2.4624	3.0467	1.0882		1.7636	2.9775	2.4173	4.0313	3.9237	3.0930
H7	3.3883	2.1824	2.7250	2.4118	1.0848	1.7636		3.5541	2.3899	4.3843	4.4920	4.1256
C8	1.5210	2.5152	3.3709	3.0511	2.5957	2.9775	3.5541		1.8029	1.0855	2.3948	1.0903
S9	2.6823	2.6549	3.6437	3.0046	1.8199	2.4173	2.3899	1.8029		2.4175	3.8384	2.4290
H10	2.1489	3.3008	4.1935	3.5728	3.5294	4.0313	4.3843	1.0855	2.4175		2.6838	1.7618
O11	1.1983	2.4087	2.6413	2.8287	3.5841	3.9237	4.4920	2.3948	3.8384	2.6838		2.7650
H12	2.1330	3.1674	3.8146	3.9190	3.0916	3.0930	4.1256	1.0903	2.4290	1.7618	2.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.726	C1	C2	H4	106.431
C1	C2	C5	108.220	C1	C8	S9	107.299
C1	C8	H10	109.938	C1	C8	H12	108.408
C2	C1	C8	112.014	C2	C1	O11	124.976
C2	C5	H6	111.711	C2	C5	H7	113.319
C2	C5	S9	105.263	H3	C2	H4	107.838
H3	C2	C5	114.343	H4	C2	C5	109.998
C5	S9	C8	91.528	H6	C5	H7	108.505
H6	C5	S9	109.883	H7	C5	S9	108.041
C8	C1	O11	123.010	S9	C8	H10	111.199
S9	C8	H12	111.816	H10	C8	H12	108.142

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

using model chemistry: B1B95/cc-pVTZ

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	0.191
2	C	-0.236
3	H	0.136
4	H	0.149
5	C	-0.226
6	H	0.135
7	H	0.134
8	C	-0.206
9	S	-0.102
10	H	0.144
11	O	-0.260
12	H	0.140

	x	y	z	Total
	1.279	1.276	0.439	1.859
CHELPG
AIM
ESP

	x	y	z
x	10.689	0.085	-0.194
y	0.085	9.956	0.047
z	-0.194	0.047	7.052

<r²>	182.685
(<r²>)^1/2	13.516

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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