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	hartrees
Energy at 0K	-627.349194
Energy at 298.15K	-627.356945
Nuclear repulsion energy	290.200059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	2978	10.13
2	A	3298	2976	1.98
3	A	3275	2956	13.07
4	A	3231	2916	24.34
5	A	3230	2916	22.30
6	A	3209	2897	8.85
7	A	2037	1839	283.41
8	A	1626	1468	2.18
9	A	1582	1428	3.73
10	A	1581	1427	12.79
11	A	1446	1305	12.93
12	A	1429	1290	12.69
13	A	1367	1234	32.73
14	A	1338	1207	3.27
15	A	1285	1160	5.33
16	A	1265	1142	45.47
17	A	1202	1085	3.04
18	A	1079	974	0.76
19	A	1062	958	5.48
20	A	956	863	5.54
21	A	910	821	2.12
22	A	859	776	2.75
23	A	788	711	5.35
24	A	746	673	1.69
25	A	604	546	4.65
26	A	529	478	7.44
27	A	482	435	6.50
28	A	467	421	7.67
29	A	195	176	1.95
30	A	72	65	14.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.169	-0.088	-0.011
C2	-0.522	1.274	-0.196
H3	-1.104	2.028	0.320
H4	-0.549	1.499	-1.259
C5	0.922	1.186	0.290
H6	0.987	1.331	1.361
H7	1.571	1.905	-0.191
C8	-0.147	-1.208	0.156
S9	1.494	-0.494	-0.143
H10	-0.356	-2.005	-0.544
O11	-2.341	-0.279	0.002
H12	-0.230	-1.607	1.161

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5191	2.1422	2.1112	2.4674	2.9235	3.3926	1.5260	2.6972	2.1497	1.1870	2.1364
C2	1.5191		1.0831	1.0867	1.5264	2.1693	2.1856	2.5350	2.6820	3.3018	2.4001	3.1981
H3	2.1422	1.0831		1.7550	2.1949	2.4384	2.7262	3.3785	3.6504	4.1916	2.6367	3.8319
H4	2.1112	1.0867	1.7550		2.1590	3.0421	2.4083	3.0809	3.0643	3.5812	2.8215	3.9500
C5	2.4674	1.5264	2.1949	2.1590		1.0834	1.0806	2.6254	1.8266	3.5371	3.5885	3.1447
H6	2.9235	2.1693	2.4384	3.0421	1.0834		1.7547	3.0305	2.4189	4.0695	3.9389	3.1865
H7	3.3926	2.1856	2.7262	2.4083	1.0806	1.7547		3.5722	2.4006	4.3731	4.4840	4.1719
C8	1.5260	2.5350	3.3785	3.0809	2.6254	3.0305	3.5722		1.8143	1.0812	2.3872	1.0840
S9	2.6972	2.6820	3.6504	3.0643	1.8266	2.4189	2.4006	1.8143		2.4218	3.8432	2.4316
H10	2.1497	3.3018	4.1916	3.5812	3.5371	4.0695	4.3731	1.0812	2.4218		2.6859	1.7548
O11	1.1870	2.4001	2.6367	2.8215	3.5885	3.9389	4.4840	2.3872	3.8432	2.6859		2.7492
H12	2.1364	3.1981	3.8319	3.9500	3.1447	3.1865	4.1719	1.0840	2.4316	1.7548	2.7492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.681	C1	C2	H4	107.059
C1	C2	C5	108.225	C1	C8	S9	107.384
C1	C8	H10	109.902	C1	C8	H12	108.696
C2	C1	C8	112.712	C2	C1	O11	124.520
C2	C5	H6	111.319	C2	C5	H7	112.822
C2	C5	S9	105.890	H3	C2	H4	107.963
H3	C2	C5	113.433	H4	C2	C5	110.294
C5	S9	C8	92.286	H6	C5	H7	108.354
H6	C5	S9	109.797	H7	C5	S9	108.591
C8	C1	O11	122.768	S9	C8	H10	110.976
S9	C8	H12	111.571	H10	C8	H12	108.284

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

using model chemistry: HF/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	CHELPG
1	C	0.513	0.636
2	C	-0.308	-0.160
3	H	0.169	0.078
4	H	0.173	0.050
5	C	-0.400	-0.023
6	H	0.159	0.051
7	H	0.167	0.110
8	C	-0.463	-0.013
9	S	0.130	-0.292
10	H	0.189	0.079
11	O	-0.511	-0.578
12	H	0.183	0.061

	x	y	z	Total
	1.330	1.413	0.450	1.992
CHELPG
AIM
ESP

	x	y	z
x	9.160	0.173	-0.192
y	0.173	8.541	0.072
z	-0.192	0.072	6.171

<r²>	184.401
(<r²>)^1/2	13.579

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

using model chemistry: HF/6-31G**

States and conformations

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