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	hartrees
Energy at 0K	-629.505927
Energy at 298.15K	-629.513590
Nuclear repulsion energy	293.777862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3014	9.63
2	A	3142	3007	7.23
3	A	3124	2990	17.85
4	A	3084	2952	17.84
5	A	3076	2944	22.96
6	A	3058	2927	5.42
7	A	1833	1755	392.01
8	A	1496	1432	0.74
9	A	1483	1419	6.96
10	A	1455	1393	8.17
11	A	1362	1303	0.33
12	A	1318	1261	6.33
13	A	1303	1247	3.49
14	A	1251	1198	1.91
15	A	1191	1140	1.18
16	A	1118	1070	14.68
17	A	1080	1034	56.90
18	A	1041	996	39.79
19	A	1028	984	4.13
20	A	935	895	7.30
21	A	868	831	8.26
22	A	840	804	12.12
23	A	713	682	1.77
24	A	641	613	38.51
25	A	601	576	10.43
26	A	478	458	0.47
27	A	475	455	2.31
28	A	407	390	3.28
29	A	226	217	1.13
30	A	131	126	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.121	1.405	0.191
H2	-0.584	2.239	-0.328
H3	-0.119	1.641	1.258
C4	1.268	1.057	-0.294
H5	2.020	1.757	0.065
H6	1.290	1.073	-1.383
C7	1.562	-0.355	0.191
H8	1.831	-0.370	1.245
H9	2.355	-0.834	-0.374
C10	-0.995	0.181	0.021
O11	-2.186	0.164	-0.054
S12	0.026	-1.285	-0.044

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0863	1.0924	1.5122	2.1733	2.1402	2.4356	2.8415	3.3863	1.5132	2.4216	2.7039
H2	1.0863		1.7578	2.1975	2.6772	2.4467	3.4070	3.8882	4.2532	2.1275	2.6360	3.5876
H3	1.0924	1.7578		2.1616	2.4512	3.0464	2.8189	2.8009	3.8613	2.1042	2.8591	3.2051
C4	1.5122	2.1975	2.1616		1.0881	1.0889	1.5221	2.1738	2.1833	2.4469	3.5761	2.6627
H5	2.1733	2.6772	2.4512	1.0881		1.7598	2.1646	2.4400	2.6498	3.4018	4.4991	3.6386
H6	2.1402	2.4467	3.0464	1.0889	1.7598		2.1426	3.0468	2.4062	2.8261	3.8314	2.9916
C7	2.4356	3.4070	2.8189	1.5221	2.1646	2.1426		1.0879	1.0854	2.6184	3.7924	1.8114
H8	2.8415	3.8882	2.8009	2.1738	2.4400	3.0468	1.0879		1.7644	3.1287	4.2557	2.3995
H9	3.3863	4.2532	3.8613	2.1833	2.6498	2.4062	1.0854	1.7644		3.5227	4.6610	2.3953
C10	1.5132	2.1275	2.1042	2.4469	3.4018	2.8261	2.6184	3.1287	3.5227		1.1940	1.7872
O11	2.4216	2.6360	2.8591	3.5761	4.4991	3.8314	3.7924	4.2557	4.6610	1.1940		2.6443
S12	2.7039	3.5876	3.2051	2.6627	3.6386	2.9916	1.8114	2.3995	2.3953	1.7872	2.6443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.375	C1	C4	H6	109.655
C1	C4	C7	106.776	C1	C10	O11	126.486
C1	C10	S12	109.741	H2	C1	H3	107.578
H2	C1	C4	114.499	H2	C1	C10	108.745
H3	C1	C4	111.159	H3	C1	C10	106.606
C4	C1	C10	107.952	C4	C7	H8	111.711
C4	C7	H9	112.642	C4	C7	S12	105.702
H5	C4	H6	107.877	H5	C4	C7	110.957
H6	C4	C7	109.171	C7	S12	C10	93.369
H8	C7	H9	108.562	H8	C7	S12	109.151
H9	C7	S12	108.974	O11	C10	S12	123.772

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-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	-0.218
2	H	0.137
3	H	0.141
4	C	-0.250
5	H	0.123
6	H	0.139
7	C	-0.211
8	H	0.135
9	H	0.134
10	C	0.177
11	O	-0.256
12	S	-0.052

	x	y	z	Total
	3.766	1.642	0.359	4.124
CHELPG
AIM
ESP

	x	y	z
x	11.014	-0.401	0.130
y	-0.401	10.340	0.134
z	0.130	0.134	6.958

<r²>	176.047
(<r²>)^1/2	13.268

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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