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	hartrees
Energy at 0K	-476.536677
Energy at 298.15K	-476.540424
HF Energy	-476.536677
Nuclear repulsion energy	92.297344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3043	8.12
2	A'	2991	2957	27.43
3	A'	2945	2911	2.55
4	A'	1430	1414	6.92
5	A'	1333	1318	16.59
6	A'	1331	1316	74.60
7	A'	1138	1125	45.09
8	A'	1049	1037	8.55
9	A'	813	804	1.32
10	A'	385	381	1.79
11	A"	2994	2960	4.53
12	A"	1417	1401	12.64
13	A"	1001	990	4.05
14	A"	743	735	15.11
15	A"	166	164	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.626	0.000
C2	-1.486	0.731	0.000
S3	0.874	-0.756	0.000
H4	0.532	1.591	0.000
H5	-1.967	-0.255	0.000
H6	-1.821	1.308	0.880
H7	-1.821	1.308	-0.880

	C1	C2	S3	H4	H5	H6	H7
C1		1.4893	1.6356	1.1019	2.1549	2.1341	2.1341
C2	1.4893		2.7893	2.1933	1.0965	1.1046	1.1046
S3	1.6356	2.7893		2.3721	2.8849	3.5069	3.5069
H4	1.1019	2.1933	2.3721		3.1064	2.5277	2.5277
H5	2.1549	1.0965	2.8849	3.1064		1.7994	1.7994
H6	2.1341	1.1046	3.5069	2.5277	1.7994		1.7602
H7	2.1341	1.1046	3.5069	2.5277	1.7994	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.996	C1	C2	H6	109.830
C1	C2	H7	109.830	C2	C1	S3	126.337
C2	C1	H4	114.838	S3	C1	H4	118.825
H5	C2	H6	109.671	H5	C2	H7	109.671
H6	C2	H7	105.647

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.200
2	C	-0.301
3	S	-0.083
4	H	0.163
5	H	0.140
6	H	0.141
7	H	0.141

	x	y	z	Total
	-1.697	1.859	0.000	2.517
CHELPG
AIM
ESP

	x	y	z
x	7.259	-2.155	0.000
y	-2.155	7.548	0.000
z	0.000	0.000	4.204

<r²>	74.791
(<r²>)^1/2	8.648

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)