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	hartrees
Energy at 0K	-476.771469
Energy at 298.15K	-476.775206
HF Energy	-476.771469
Nuclear repulsion energy	91.894997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3049	15.72
2	A'	2980	2973	37.35
3	A'	2931	2924	5.80
4	A'	1459	1455	3.93
5	A'	1364	1360	8.67
6	A'	1350	1347	78.13
7	A'	1120	1117	54.33
8	A'	1060	1057	10.55
9	A'	803	801	0.45
10	A'	388	387	1.13
11	A"	2966	2959	12.41
12	A"	1448	1444	12.51
13	A"	1017	1014	3.80
14	A"	747	745	20.34
15	A"	161	161	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.625	0.000
C2	-1.497	0.736	0.000
S3	0.881	-0.759	0.000
H4	0.531	1.590	0.000
H5	-1.986	-0.244	0.000
H6	-1.831	1.314	0.880
H7	-1.831	1.314	-0.880

	C1	C2	S3	H4	H5	H6	H7
C1		1.5008	1.6406	1.1010	2.1682	2.1454	2.1454
C2	1.5008		2.8088	2.1998	1.0960	1.1046	1.1046
S3	1.6406	2.8088		2.3743	2.9133	3.5252	3.5252
H4	1.1010	2.1998	2.3743		3.1144	2.5361	2.5361
H5	2.1682	1.0960	2.9133	3.1144		1.7959	1.7959
H6	2.1454	1.1046	3.5252	2.5361	1.7959		1.7608
H7	2.1454	1.1046	3.5252	2.5361	1.7959	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.288	C1	C2	H6	109.929
C1	C2	H7	109.929	C2	C1	S3	126.737
C2	C1	H4	114.585	S3	C1	H4	118.678
H5	C2	H6	109.393	H5	C2	H7	109.393
H6	C2	H7	105.695

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: BLYP/6-311G*

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	-0.304
2	C	-0.581
3	S	-0.020
4	H	0.222
5	H	0.236
6	H	0.224
7	H	0.224

	x	y	z	Total
	-1.729	1.906	0.000	2.573
CHELPG
AIM
ESP

	x	y	z
x	7.045	-2.297	0.000
y	-2.297	7.171	0.000
z	0.000	0.000	3.606

<r²>	75.790
(<r²>)^1/2	8.706

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)