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	hartrees
Energy at 0K	-629.393421
Energy at 298.15K	-629.400842
Nuclear repulsion energy	289.613466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3027	4.27
2	A	3157	3020	0.19
3	A	3143	3007	6.69
4	A	3086	2953	24.25
5	A	3075	2941	13.44
6	A	3070	2937	3.72
7	A	1843	1763	254.84
8	A	1490	1425	3.32
9	A	1440	1377	5.45
10	A	1438	1375	17.33
11	A	1304	1248	16.27
12	A	1297	1241	10.42
13	A	1232	1178	33.42
14	A	1225	1172	1.04
15	A	1165	1114	14.66
16	A	1154	1104	32.59
17	A	1098	1050	3.22
18	A	1008	965	8.50
19	A	977	934	0.64
20	A	875	837	7.06
21	A	834	798	2.03
22	A	803	768	0.57
23	A	736	704	6.44
24	A	689	660	0.78
25	A	558	534	4.49
26	A	488	467	5.06
27	A	447	427	5.95
28	A	424	406	3.28
29	A	192	184	2.37
30	A	70	67	12.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.165	-0.083	-0.012
C2	-0.509	1.272	-0.201
H3	-1.108	2.044	0.286
H4	-0.514	1.474	-1.279
C5	0.919	1.178	0.308
H6	0.967	1.304	1.393
H7	1.586	1.907	-0.152
C8	-0.142	-1.199	0.174
S9	1.494	-0.494	-0.156
H10	-0.363	-2.020	-0.509
O11	-2.358	-0.279	-0.007
H12	-0.226	-1.579	1.198

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5167	2.1482	2.1102	2.4565	2.9052	3.3981	1.5259	2.6950	2.1548	1.2085	2.1414
C2	1.5167		1.0920	1.0964	1.5188	2.1728	2.1898	2.5260	2.6712	3.3091	2.4207	3.1882
H3	2.1482	1.0920		1.7687	2.2034	2.4646	2.7321	3.3855	3.6618	4.2073	2.6543	3.8383
H4	2.1102	1.0964	1.7687		2.1579	3.0593	2.4217	3.0654	3.0278	3.5810	2.8449	3.9420
C5	2.4565	1.5188	2.2034	2.1579		1.0934	1.0899	2.6065	1.8288	3.5408	3.5995	3.1151
H6	2.9052	2.1728	2.4646	3.0593	1.0934		1.7705	2.9959	2.4311	4.0532	3.9387	3.1252
H7	3.3981	2.1898	2.7321	2.4217	1.0899	1.7705		3.5693	2.4035	4.3984	4.5112	4.1542
C8	1.5259	2.5260	3.3855	3.0654	2.6065	2.9959	3.5693		1.8118	1.0907	2.4060	1.0952
S9	2.6950	2.6712	3.6618	3.0278	1.8288	2.4311	2.4035	1.8118		2.4290	3.8608	2.4431
H10	2.1548	3.3091	4.2073	3.5810	3.5408	4.0532	4.3984	1.0907	2.4290		2.6948	1.7687
O11	1.2085	2.4207	2.6543	2.8449	3.5995	3.9387	4.5112	2.4060	3.8608	2.6948		2.7722
H12	2.1414	3.1882	3.8383	3.9420	3.1151	3.1252	4.1542	1.0952	2.4431	1.7687	2.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.801	C1	C2	H4	106.608
C1	C2	C5	108.047	C1	C8	S9	107.386
C1	C8	H10	109.758	C1	C8	H12	108.455
C2	C1	C8	112.241	C2	C1	O11	124.922
C2	C5	H6	111.529	C2	C5	H7	113.129
C2	C5	S9	105.495	H3	C2	H4	107.843
H3	C2	C5	114.128	H4	C2	C5	110.158
C5	S9	C8	91.442	H6	C5	H7	108.378
H6	C5	S9	110.039	H7	C5	S9	108.184
C8	C1	O11	122.837	S9	C8	H10	111.181
S9	C8	H12	112.000	H10	C8	H12	108.020

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

using model chemistry: B1B95/6-31+G**

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	0.146
2	C	-0.196
3	H	0.197
4	H	0.211
5	C	-0.486
6	H	0.204
7	H	0.201
8	C	-0.377
9	S	0.056
10	H	0.222
11	O	-0.399
12	H	0.222

	x	y	z	Total
	1.374	1.371	0.467	1.997
CHELPG
AIM
ESP

	x	y	z
x	10.992	0.059	-0.080
y	0.059	9.948	-0.061
z	-0.080	-0.061	7.583

<r²>	184.628
(<r²>)^1/2	13.588

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

using model chemistry: B1B95/6-31+G**

States and conformations

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