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	hartrees
Energy at 0K	-476.774223
Energy at 298.15K	-476.778013
HF Energy	-476.774223
Nuclear repulsion energy	92.984952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3042	6.95
2	A'	3104	2964	21.56
3	A'	3044	2907	2.50
4	A'	1487	1420	5.90
5	A'	1396	1333	74.37
6	A'	1382	1320	17.16
7	A'	1184	1130	38.55
8	A'	1087	1038	8.07
9	A'	844	806	1.01
10	A'	394	376	2.02
11	A"	3107	2966	5.55
12	A"	1474	1407	11.15
13	A"	1041	994	2.37
14	A"	768	734	15.23
15	A"	166	159	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	-1.484	0.714	0.000
S3	0.873	-0.742	0.000
H4	0.519	1.583	0.000
H5	-1.952	-0.269	0.000
H6	-1.819	1.281	0.876
H7	-1.819	1.281	-0.876

	C1	C2	S3	H4	H5	H6	H7
C1		1.4870	1.6179	1.0940	2.1448	2.1249	2.1249
C2	1.4870		2.7709	2.1833	1.0889	1.0963	1.0963
S3	1.6179	2.7709		2.3518	2.8646	3.4805	3.4805
H4	1.0940	2.1833	2.3518		3.0879	2.5150	2.5150
H5	2.1448	1.0889	2.8646	3.0879		1.7861	1.7861
H6	2.1249	1.0963	3.4805	2.5150	1.7861		1.7518
H7	2.1249	1.0963	3.4805	2.5150	1.7861	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.813	C1	C2	H6	109.753
C1	C2	H7	109.753	C2	C1	S3	126.307
C2	C1	H4	114.685	S3	C1	H4	119.009
H5	C2	H6	109.645	H5	C2	H7	109.645
H6	C2	H7	106.067

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B1B95/6-31G**

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	-0.171
2	C	-0.386
3	S	-0.074
4	H	0.158
5	H	0.162
6	H	0.155
7	H	0.155

	x	y	z	Total
	-1.757	1.970	0.000	2.640
CHELPG
AIM
ESP

	x	y	z
x	6.265	-1.969	0.000
y	-1.969	6.557	0.000
z	0.000	0.000	3.469

<r²>	73.630
(<r²>)^1/2	8.581

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)