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	hartrees
Energy at 0K	-476.792135
Energy at 298.15K	-476.795888
HF Energy	-476.792135
Nuclear repulsion energy	92.295835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3040	11.07
2	A'	2975	2962	31.58
3	A'	2932	2919	4.70
4	A'	1441	1435	4.80
5	A'	1352	1346	5.32
6	A'	1336	1330	68.68
7	A'	1116	1111	51.02
8	A'	1054	1050	5.78
9	A'	803	799	1.26
10	A'	385	384	1.93
11	A"	2967	2954	8.25
12	A"	1433	1427	7.89
13	A"	1014	1010	3.21
14	A"	745	742	12.45
15	A"	168	168	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.496	0.722	0.000
S3	0.881	-0.749	0.000
H4	0.520	1.590	0.000
H5	-1.971	-0.262	0.000
H6	-1.833	1.295	0.879
H7	-1.833	1.295	-0.879

	C1	C2	S3	H4	H5	H6	H7
C1		1.4990	1.6304	1.0979	2.1603	2.1407	2.1407
C2	1.4990		2.7952	2.1944	1.0935	1.1017	1.1017
S3	1.6304	2.7952		2.3667	2.8925	3.5090	3.5090
H4	1.0979	2.1944	2.3667		3.1039	2.5287	2.5287
H5	2.1603	1.0935	2.8925	3.1039		1.7936	1.7936
H6	2.1407	1.1017	3.5090	2.5287	1.7936		1.7576
H7	2.1407	1.1017	3.5090	2.5287	1.7936	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.929	C1	C2	H6	109.861
C1	C2	H7	109.861	C2	C1	S3	126.505
C2	C1	H4	114.460	S3	C1	H4	119.034
H5	C2	H6	109.589	H5	C2	H7	109.589
H6	C2	H7	105.828

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: BLYP/cc-pV(T+d)Z

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	-0.106
2	C	-0.220
3	S	-0.111
4	H	0.125
5	H	0.106
6	H	0.103
7	H	0.103

	x	y	z	Total
	-1.593	1.778	0.000	2.387
CHELPG
AIM
ESP

	x	y	z
x	7.601	-2.014	0.000
y	-2.014	7.511	0.000
z	0.000	0.000	4.395

<r²>	74.988
(<r²>)^1/2	8.660

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: BLYP/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)