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	hartrees
Energy at 0K	-476.764904
Energy at 298.15K	-476.768707
HF Energy	-476.764904
Nuclear repulsion energy	93.217928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3009	6.26
2	A'	3065	2934	21.35
3	A'	3014	2885	2.69
4	A'	1473	1411	7.14
5	A'	1378	1319	28.53
6	A'	1374	1315	60.37
7	A'	1174	1124	43.81
8	A'	1081	1035	6.77
9	A'	840	804	1.35
10	A'	394	377	2.00
11	A"	3065	2935	4.15
12	A"	1461	1399	9.69
13	A"	1040	995	4.56
14	A"	767	734	13.75
15	A"	171	164	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	-1.482	0.709	0.000
S3	0.872	-0.738	0.000
H4	0.518	1.579	0.000
H5	-1.950	-0.273	0.000
H6	-1.818	1.277	0.875
H7	-1.818	1.277	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4850	1.6116	1.0929	2.1432	2.1224	2.1224
C2	1.4850		2.7639	2.1812	1.0878	1.0953	1.0953
S3	1.6116	2.7639		2.3441	2.8604	3.4731	3.4731
H4	1.0929	2.1812	2.3441		3.0855	2.5124	2.5124
H5	2.1432	1.0878	2.8604	3.0855		1.7844	1.7844
H6	2.1224	1.0953	3.4731	2.5124	1.7844		1.7491
H7	2.1224	1.0953	3.4731	2.5124	1.7844	1.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.898	C1	C2	H6	109.757
C1	C2	H7	109.757	C2	C1	S3	126.348
C2	C1	H4	114.735	S3	C1	H4	118.917
H5	C2	H6	109.647	H5	C2	H7	109.647
H6	C2	H7	105.960

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.182
2	C	-0.202
3	S	-0.195
4	H	0.143
5	H	0.145
6	H	0.146
7	H	0.146

	x	y	z	Total
	-1.708	1.884	0.000	2.543
CHELPG
AIM
ESP

	x	y	z
x	8.067	-1.670	0.000
y	-1.670	7.815	0.000
z	0.000	0.000	5.222

<r²>	73.605
(<r²>)^1/2	8.579

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)