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	hartrees
Energy at 0K	-627.204576
Energy at 298.15K	-627.212459
Nuclear repulsion energy	289.048373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3344	3019	7.81
2	A	3287	2968	11.32
3	A	3278	2960	31.52
4	A	3263	2946	7.28
5	A	3220	2907	25.12
6	A	3202	2891	7.74
7	A	1905	1720	412.20
8	A	1655	1494	1.55
9	A	1644	1484	8.88
10	A	1617	1460	12.85
11	A	1513	1366	1.77
12	A	1476	1333	2.44
13	A	1445	1305	14.65
14	A	1378	1244	2.31
15	A	1318	1190	3.02
16	A	1247	1126	7.04
17	A	1168	1055	68.25
18	A	1149	1038	1.40
19	A	1121	1013	41.74
20	A	981	885	21.35
21	A	958	865	2.82
22	A	924	834	13.69
23	A	709	640	8.09
24	A	658	594	22.27
25	A	639	577	34.64
26	A	520	470	3.16
27	A	505	456	2.15
28	A	433	391	3.53
29	A	233	211	2.39
30	A	120	108	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.147	1.422	0.181
H2	-0.597	2.236	-0.370
H3	-0.161	1.692	1.234
C4	1.272	1.092	-0.281
H5	1.991	1.800	0.111
H6	1.325	1.136	-1.362
C7	1.609	-0.329	0.186
H8	1.881	-0.361	1.230
H9	2.387	-0.788	-0.401
C10	-1.008	0.190	0.019
O11	-2.209	0.171	-0.048
S12	0.031	-1.333	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0813	1.0868	1.5288	2.1728	2.1520	2.4799	2.8965	3.4118	1.5114	2.4221	2.7689
H2	1.0813		1.7488	2.1935	2.6685	2.4264	3.4287	3.9297	4.2480	2.1228	2.6391	3.6377
H3	1.0868	1.7488		2.1703	2.4304	3.0427	2.8838	2.8956	3.9131	2.1089	2.8546	3.2885
C4	1.5288	2.1935	2.1703		1.0826	1.0836	1.5332	2.1825	2.1882	2.4704	3.6080	2.7338
H5	2.1728	2.6685	2.4304	1.0826		1.7480	2.1644	2.4360	2.6668	3.4053	4.5075	3.6984
H6	2.1520	2.4264	3.0427	1.0836	1.7480		2.1509	3.0447	2.3986	2.8716	3.8913	3.0834
C7	2.4799	3.4287	2.8838	1.5332	2.1644	2.1509		1.0787	1.0769	2.6734	3.8573	1.8842
H8	2.8965	3.9297	2.8956	2.1825	2.4360	3.0447	1.0787		1.7597	3.1802	4.3171	2.4467
H9	3.4118	4.2480	3.9131	2.1882	2.6668	2.3986	1.0769	1.7597		3.5579	4.7076	2.4448
C10	1.5114	2.1228	2.1089	2.4704	3.4053	2.8716	2.6734	3.1802	3.5579		1.2025	1.8441
O11	2.4221	2.6391	2.8546	3.6080	4.5075	3.8913	3.8573	4.3171	4.7076	1.2025		2.6970
S12	2.7689	3.6377	3.2885	2.7338	3.6984	3.0834	1.8842	2.4467	2.4448	1.8441	2.6970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.473	C1	C4	H6	109.748
C1	C4	C7	108.170	C1	C10	O11	125.996
C1	C10	S12	110.822	H2	C1	H3	107.527
H2	C1	C4	113.243	H2	C1	C10	108.780
H3	C1	C4	111.017	H3	C1	C10	107.395
C4	C1	C10	108.697	C4	C7	H8	112.183
C4	C7	H9	112.759	C4	C7	S12	105.795
H5	C4	H6	107.592	H5	C4	C7	110.485
H6	C4	C7	109.358	C7	S12	C10	91.618
H8	C7	H9	109.438	H8	C7	S12	108.241
H9	C7	S12	108.194	O11	C10	S12	123.178

All results from a given calculation for C₄H₆OS (Dihydro-2-(3H)-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	-0.379	-0.051
2	H	0.227	0.057
3	H	0.217	0.049
4	C	-0.332	-0.124
5	H	0.192	0.058
6	H	0.195	0.041
7	C	-0.571	0.065
8	H	0.211	0.040
9	H	0.218	0.080
10	C	0.218	0.684
11	O	-0.515	-0.577
12	S	0.318	-0.324

	x	y	z	Total
	4.483	2.560	0.468	5.183
CHELPG	4.452	2.485	0.481	5.121
AIM
ESP

	x	y	z
x	9.997	-0.226	0.202
y	-0.226	8.660	0.164
z	0.202	0.164	5.830

<r²>	182.384
(<r²>)^1/2	13.505

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

using model chemistry: HF/6-31G

States and conformations

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