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	hartrees
Energy at 0K	-476.575648
Energy at 298.15K	-476.579455
HF Energy	-476.575648
Nuclear repulsion energy	92.717674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3059	5.05
2	A'	3091	2974	23.57
3	A'	3036	2920	3.22
4	A'	1458	1402	12.04
5	A'	1372	1319	80.65
6	A'	1356	1304	8.61
7	A'	1184	1139	33.35
8	A'	1076	1035	8.32
9	A'	847	815	1.45
10	A'	395	380	2.34
11	A"	3103	2985	3.78
12	A"	1437	1382	11.14
13	A"	1028	989	2.11
14	A"	765	736	13.39
15	A"	175	168	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.483	0.717	0.000
S3	0.873	-0.746	0.000
H4	0.525	1.592	0.000
H5	-1.956	-0.274	0.000
H6	-1.821	1.291	0.881
H7	-1.821	1.291	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4865	1.6231	1.1033	2.1513	2.1303	2.1303
C2	1.4865		2.7738	2.1913	1.0974	1.1045	1.1045
S3	1.6231	2.7738		2.3641	2.8682	3.4904	3.4904
H4	1.1033	2.1913	2.3641		3.1046	2.5238	2.5238
H5	2.1513	1.0974	2.8682	3.1046		1.8010	1.8010
H6	2.1303	1.1045	3.4904	2.5238	1.8010		1.7624
H7	2.1303	1.1045	3.4904	2.5238	1.8010	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.850	C1	C2	H6	109.729
C1	C2	H7	109.729	C2	C1	S3	126.194
C2	C1	H4	114.783	S3	C1	H4	119.023
H5	C2	H6	109.758	H5	C2	H7	109.758
H6	C2	H7	105.838

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.129
2	C	-0.047
3	S	-0.112
4	H	0.075
5	H	0.066
6	H	0.074
7	H	0.074

	x	y	z	Total
	-1.660	1.876	0.000	2.505
CHELPG
AIM
ESP

	x	y	z
x	6.421	-2.019	0.000
y	-2.019	6.687	0.000
z	0.000	0.000	3.480

<r²>	73.915
(<r²>)^1/2	8.597

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)