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	hartrees
Energy at 0K	-629.461427
Energy at 298.15K	-629.468852
Nuclear repulsion energy	290.095578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3026	5.77
2	A	3144	3018	0.84
3	A	3129	3004	9.06
4	A	3077	2954	26.09
5	A	3065	2943	15.37
6	A	3059	2937	4.25
7	A	1850	1776	236.05
8	A	1484	1425	3.46
9	A	1436	1378	2.40
10	A	1434	1377	17.68
11	A	1301	1249	14.71
12	A	1294	1243	14.04
13	A	1225	1176	35.17
14	A	1223	1174	1.17
15	A	1162	1116	6.56
16	A	1146	1101	47.21
17	A	1098	1054	5.57
18	A	1007	967	9.67
19	A	971	933	0.70
20	A	871	836	10.19
21	A	831	798	2.40
22	A	798	766	0.69
23	A	731	702	5.92
24	A	684	656	0.84
25	A	555	533	4.20
26	A	488	469	5.18
27	A	446	429	5.81
28	A	424	407	3.17
29	A	195	187	2.23
30	A	66	64	11.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.169	-0.084	-0.012
C2	-0.508	1.268	-0.206
H3	-1.110	2.043	0.267
H4	-0.501	1.457	-1.285
C5	0.913	1.178	0.312
H6	0.954	1.292	1.397
H7	1.583	1.906	-0.140
C8	-0.141	-1.197	0.172
S9	1.494	-0.492	-0.156
H10	-0.358	-2.015	-0.513
O11	-2.353	-0.278	-0.003
H12	-0.221	-1.576	1.194

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5170	2.1458	2.1071	2.4562	2.8953	3.3984	1.5265	2.6976	2.1534	1.1997	2.1403
C2	1.5170		1.0900	1.0946	1.5155	2.1693	2.1872	2.5206	2.6655	3.3003	2.4157	3.1829
H3	2.1458	1.0900		1.7670	2.2012	2.4694	2.7274	3.3832	3.6584	4.2000	2.6469	3.8401
H4	2.1071	1.0946	1.7670		2.1510	3.0545	2.4195	3.0491	3.0085	3.5598	2.8433	3.9272
C5	2.4562	1.5155	2.2012	2.1510		1.0911	1.0876	2.6023	1.8285	3.5342	3.5899	3.1062
H6	2.8953	2.1693	2.4694	3.0545	1.0911		1.7700	2.9822	2.4256	4.0376	3.9189	3.1060
H7	3.3984	2.1872	2.7274	2.4195	1.0876	1.7700		3.5636	2.3995	4.3910	4.5035	4.1423
C8	1.5265	2.5206	3.3832	3.0491	2.6023	2.9822	3.5636		1.8104	1.0886	2.4012	1.0930
S9	2.6976	2.6655	3.6584	3.0085	1.8285	2.4256	2.3995	1.8104		2.4242	3.8554	2.4370
H10	2.1534	3.3003	4.2000	3.5598	3.5342	4.0376	4.3910	1.0886	2.4242		2.6931	1.7678
O11	1.1997	2.4157	2.6469	2.8433	3.5899	3.9189	4.5035	2.4012	3.8554	2.6931		2.7678
H12	2.1403	3.1829	3.8401	3.9272	3.1062	3.1060	4.1423	1.0930	2.4370	1.7678	2.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.700	C1	C2	H4	106.448
C1	C2	C5	108.181	C1	C8	S9	107.580
C1	C8	H10	109.734	C1	C8	H12	108.451
C2	C1	C8	111.826	C2	C1	O11	125.143
C2	C5	H6	111.620	C2	C5	H7	113.302
C2	C5	S9	105.324	H3	C2	H4	107.967
H3	C2	C5	114.313	H4	C2	C5	109.949
C5	S9	C8	91.304	H6	C5	H7	108.667
H6	C5	S9	109.770	H7	C5	S9	108.028
C8	C1	O11	123.030	S9	C8	H10	111.028
S9	C8	H12	111.750	H10	C8	H12	108.257

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

using model chemistry: B1B95/6-311G**

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	0.225
2	C	-0.288
3	H	0.167
4	H	0.187
5	C	-0.428
6	H	0.181
7	H	0.180
8	C	-0.420
9	S	0.092
10	H	0.194
11	O	-0.282
12	H	0.192

	x	y	z	Total
	1.064	1.305	0.446	1.742
CHELPG
AIM
ESP

	x	y	z
x	10.301	0.012	-0.265
y	0.012	9.539	0.075
z	-0.265	0.075	6.511

<r²>	183.907
(<r²>)^1/2	13.561

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

using model chemistry: B1B95/6-311G**

States and conformations

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