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	hartrees
Energy at 0K	-476.791242
Energy at 298.15K	-476.795042
HF Energy	-476.791242
Nuclear repulsion energy	92.815959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3053	5.67
2	A'	3082	2963	24.65
3	A'	3035	2917	3.40
4	A'	1454	1398	11.45
5	A'	1369	1316	79.34
6	A'	1352	1300	7.58
7	A'	1180	1134	32.41
8	A'	1073	1031	7.21
9	A'	844	811	1.61
10	A'	391	376	2.28
11	A"	3102	2982	4.38
12	A"	1434	1378	10.31
13	A"	1024	984	2.03
14	A"	763	733	12.75
15	A"	176	169	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.483	0.714	0.000
S3	0.873	-0.744	0.000
H4	0.523	1.592	0.000
H5	-1.953	-0.276	0.000
H6	-1.821	1.286	0.880
H7	-1.821	1.286	-0.880

	C1	C2	S3	H4	H5	H6	H7
C1		1.4863	1.6210	1.1017	2.1492	2.1287	2.1287
C2	1.4863		2.7712	2.1895	1.0955	1.1027	1.1027
S3	1.6210	2.7712		2.3617	2.8647	3.4863	3.4863
H4	1.1017	2.1895	2.3617		3.1008	2.5217	2.5217
H5	2.1492	1.0955	2.8647	3.1008		1.7979	1.7979
H6	2.1287	1.1027	3.4863	2.5217	1.7979		1.7603
H7	2.1287	1.1027	3.4863	2.5217	1.7979	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.811	C1	C2	H6	109.729
C1	C2	H7	109.729	C2	C1	S3	126.162
C2	C1	H4	114.754	S3	C1	H4	119.084
H5	C2	H6	109.745	H5	C2	H7	109.745
H6	C2	H7	105.911

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B1B95/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	-0.122
2	C	-0.010
3	S	-0.106
4	H	0.061
5	H	0.053
6	H	0.062
7	H	0.062

	x	y	z	Total
	-1.627	1.824	0.000	2.444
CHELPG
AIM
ESP

	x	y	z
x	6.413	-1.992	0.000
y	-1.992	6.651	0.000
z	0.000	0.000	3.473

<r²>	73.743
(<r²>)^1/2	8.587

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)