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	hartrees
Energy at 0K	-476.831601
Energy at 298.15K	-476.835412
HF Energy	-476.831601
Nuclear repulsion energy	93.428548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3036	6.18
2	A'	3094	2966	20.36
3	A'	3037	2911	2.88
4	A'	1479	1417	7.61
5	A'	1384	1326	74.32
6	A'	1378	1321	15.62
7	A'	1181	1132	40.19
8	A'	1085	1040	7.23
9	A'	844	809	1.27
10	A'	390	374	2.18
11	A"	3091	2962	4.28
12	A"	1466	1405	9.17
13	A"	1044	1000	4.59
14	A"	768	736	13.18
15	A"	173	166	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	-1.479	0.706	0.000
S3	0.870	-0.736	0.000
H4	0.517	1.577	0.000
H5	-1.938	-0.277	0.000
H6	-1.814	1.270	0.873
H7	-1.814	1.270	-0.873

	C1	C2	S3	H4	H5	H6	H7
C1		1.4812	1.6101	1.0889	2.1346	2.1159	2.1159
C2	1.4812		2.7560	2.1775	1.0845	1.0919	1.0919
S3	1.6101	2.7560		2.3399	2.8451	3.4628	3.4628
H4	1.0889	2.1775	2.3399		3.0760	2.5080	2.5080
H5	2.1346	1.0845	2.8451	3.0760		1.7802	1.7802
H6	2.1159	1.0919	3.4628	2.5080	1.7802		1.7452
H7	2.1159	1.0919	3.4628	2.5080	1.7802	1.7452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.670	C1	C2	H6	109.707
C1	C2	H7	109.707	C2	C1	S3	126.082
C2	C1	H4	114.974	S3	C1	H4	118.945
H5	C2	H6	109.754	H5	C2	H7	109.754
H6	C2	H7	106.093

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.333
2	C	-0.793
3	S	-0.218
4	H	0.372
5	H	0.332
6	H	0.320
7	H	0.320

	x	y	z	Total
	-1.694	1.879	0.000	2.530
CHELPG
AIM
ESP

	x	y	z
x	8.219	-1.593	0.000
y	-1.593	7.907	0.000
z	0.000	0.000	5.378

<r²>	73.291
(<r²>)^1/2	8.561

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)