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	hartrees
Energy at 0K	-629.400958
Energy at 298.15K	-629.408343
Nuclear repulsion energy	290.273262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3023	3.98
2	A	3148	3015	0.49
3	A	3136	3003	7.22
4	A	3081	2950	21.16
5	A	3069	2939	12.77
6	A	3065	2935	3.64
7	A	1864	1785	208.38
8	A	1481	1418	1.76
9	A	1432	1372	2.48
10	A	1431	1370	13.68
11	A	1295	1241	9.70
12	A	1285	1230	16.52
13	A	1216	1165	11.79
14	A	1208	1157	21.62
15	A	1155	1106	9.83
16	A	1142	1093	36.02
17	A	1085	1039	2.80
18	A	1007	964	8.82
19	A	966	925	0.54
20	A	865	829	5.83
21	A	827	792	2.35
22	A	803	769	0.52
23	A	736	704	5.22
24	A	690	661	0.81
25	A	556	532	4.01
26	A	485	465	4.53
27	A	445	426	5.54
28	A	423	405	3.10
29	A	190	182	2.07
30	A	61	59	10.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.169	-0.082	-0.013
C2	-0.504	1.270	-0.206
H3	-1.103	2.048	0.271
H4	-0.499	1.464	-1.285
C5	0.919	1.175	0.309
H6	0.965	1.300	1.393
H7	1.592	1.898	-0.150
C8	-0.141	-1.200	0.164
S9	1.488	-0.493	-0.151
H10	-0.354	-2.014	-0.528
O11	-2.352	-0.274	0.003
H12	-0.226	-1.591	1.182

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5189	2.1496	2.1106	2.4581	2.9049	3.3999	1.5291	2.6920	2.1590	1.1994	2.1435
C2	1.5189		1.0911	1.0955	1.5164	2.1717	2.1888	2.5241	2.6611	3.3034	2.4173	3.1926
H3	2.1496	1.0911		1.7672	2.2021	2.4683	2.7315	3.3889	3.6533	4.2068	2.6501	3.8524
H4	2.1106	1.0955	1.7672		2.1527	3.0561	2.4184	3.0538	3.0110	3.5626	2.8481	3.9364
C5	2.4581	1.5164	2.2021	2.1527		1.0923	1.0890	2.6050	1.8219	3.5348	3.5910	3.1190
H6	2.9049	2.1717	2.4683	3.0561	1.0923		1.7699	2.9971	2.4237	4.0516	3.9259	3.1341
H7	3.3999	2.1888	2.7315	2.4184	1.0890	1.7699		3.5634	2.3931	4.3858	4.5053	4.1540
C8	1.5291	2.5241	3.3889	3.0538	2.6050	2.9971	3.5634		1.8035	1.0899	2.4033	1.0941
S9	2.6920	2.6611	3.6533	3.0110	1.8219	2.4237	2.3931	1.8035		2.4189	3.8500	2.4340
H10	2.1590	3.3034	4.2068	3.5626	3.5348	4.0516	4.3858	1.0899	2.4189		2.7024	1.7667
O11	1.1994	2.4173	2.6501	2.8481	3.5910	3.9259	4.5053	2.4033	3.8500	2.7024		2.7653
H12	2.1435	3.1926	3.8524	3.9364	3.1190	3.1341	4.1540	1.0941	2.4340	1.7667	2.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.810	C1	C2	H4	106.542
C1	C2	C5	108.161	C1	C8	S9	107.474
C1	C8	H10	109.915	C1	C8	H12	108.464
C2	C1	C8	111.813	C2	C1	O11	125.158
C2	C5	H6	111.678	C2	C5	H7	113.287
C2	C5	S9	105.352	H3	C2	H4	107.840
H3	C2	C5	114.257	H4	C2	C5	109.962
C5	S9	C8	91.865	H6	C5	H7	108.466
H6	C5	S9	110.009	H7	C5	S9	107.936
C8	C1	O11	123.029	S9	C8	H10	111.029
S9	C8	H12	111.942	H10	C8	H12	107.984

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.402
2	C	-0.334
3	H	0.150
4	H	0.165
5	C	-0.261
6	H	0.148
7	H	0.154
8	C	-0.340
9	S	-0.114
10	H	0.173
11	O	-0.312
12	H	0.167

	x	y	z	Total
	1.015	1.269	0.410	1.676
CHELPG
AIM
ESP

	x	y	z
x	10.016	0.063	-0.166
y	0.063	9.282	0.021
z	-0.166	0.021	6.800

<r²>	183.186
(<r²>)^1/2	13.535

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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