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	hartrees
Energy at 0K	-629.260695
Energy at 298.15K	-629.268024
Nuclear repulsion energy	282.537789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3069	13.46
2	A	3042	3019	16.82
3	A	3032	3009	27.45
4	A	3017	2994	9.91
5	A	2984	2961	26.64
6	A	2959	2936	9.31
7	A	1680	1668	296.25
8	A	1498	1487	0.69
9	A	1491	1480	5.54
10	A	1467	1456	6.62
11	A	1352	1342	0.45
12	A	1308	1298	5.93
13	A	1281	1272	12.54
14	A	1234	1225	1.25
15	A	1167	1158	3.18
16	A	1109	1101	2.76
17	A	1029	1022	7.65
18	A	1019	1011	2.18
19	A	989	981	79.06
20	A	886	879	16.65
21	A	862	855	4.60
22	A	823	817	27.48
23	A	615	610	4.49
24	A	576	572	11.12
25	A	543	539	43.21
26	A	457	454	3.38
27	A	439	436	0.97
28	A	361	358	5.78
29	A	218	217	1.73
30	A	119	118	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.170	1.441	0.188
H2	-0.641	2.274	-0.359
H3	-0.179	1.706	1.264
C4	1.267	1.131	-0.292
H5	1.989	1.874	0.088
H6	1.302	1.165	-1.395
C7	1.652	-0.290	0.191
H8	1.919	-0.314	1.258
H9	2.459	-0.740	-0.402
C10	-1.044	0.187	0.019
O11	-2.276	0.143	-0.050
S12	0.070	-1.370	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1020	1.1082	1.5460	2.2038	2.1791	2.5131	2.9301	3.4668	1.5380	2.4856	2.8311
H2	1.1020		1.7801	2.2247	2.6973	2.4654	3.4832	3.9826	4.3242	2.1583	2.7035	3.7261
H3	1.1082	1.7801		2.2010	2.4722	3.0916	2.9140	2.9124	3.9653	2.1461	2.9268	3.3520
C4	1.5460	2.2247	2.2010		1.1037	1.1038	1.5497	2.2173	2.2220	2.5156	3.6858	2.7840
H5	2.2038	2.6973	2.4722	1.1037		1.7817	2.1927	2.4821	2.7014	3.4713	4.6047	3.7715
H6	2.1791	2.4654	3.0916	1.1038	1.7817		2.1805	3.0994	2.4408	2.9087	3.9567	3.1262
C7	2.5131	3.4832	2.9140	1.5497	2.1927	2.1805		1.1004	1.0979	2.7435	3.9588	1.9294
H8	2.9301	3.9826	2.9124	2.2173	2.4821	3.0994	1.1004		1.7969	3.2503	4.4171	2.4948
H9	3.4668	4.3242	3.9653	2.2220	2.7014	2.4408	1.0979	1.7969		3.6486	4.8295	2.4965
C10	1.5380	2.1583	2.1461	2.5156	3.4713	2.9087	2.7435	3.2503	3.6486		1.2342	1.9163
O11	2.4856	2.7035	2.9268	3.6858	4.6047	3.9567	3.9588	4.4171	4.8295	1.2342		2.7916
S12	2.8311	3.7261	3.3520	2.7840	3.7715	3.1262	1.9294	2.4948	2.4965	1.9163	2.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.455	C1	C4	H6	109.508
C1	C4	C7	108.543	C1	C10	O11	127.083
C1	C10	S12	109.601	H2	C1	H3	107.300
H2	C1	C4	113.247	H2	C1	C10	108.549
H3	C1	C4	110.960	H3	C1	C10	107.269
C4	C1	C10	109.310	C4	C7	H8	112.475
C4	C7	H9	113.010	C4	C7	S12	105.781
H5	C4	H6	107.627	H5	C4	C7	110.324
H6	C4	C7	109.361	C7	S12	C10	91.022
H8	C7	H9	109.650	H8	C7	S12	107.691
H9	C7	S12	107.928	O11	C10	S12	123.307

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	-0.250
2	H	0.163
3	H	0.164
4	C	-0.227
5	H	0.135
6	H	0.147
7	C	-0.438
8	H	0.166
9	H	0.167
10	C	0.114
11	O	-0.354
12	S	0.213

	x	y	z	Total
	3.641	2.407	0.421	4.385
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>	188.806
(<r²>)^1/2	13.741

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)