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	hartrees
Energy at 0K	-476.755726
Energy at 298.15K	-476.759528
HF Energy	-476.755726
Nuclear repulsion energy	93.078505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	2988	5.11
2	A'	3112	2945	12.68
3	A'	3044	2880	1.67
4	A'	1491	1411	7.20
5	A'	1403	1327	60.91
6	A'	1389	1315	22.43
7	A'	1184	1121	40.43
8	A'	1094	1036	6.58
9	A'	850	805	1.13
10	A'	398	377	1.80
11	A"	3107	2940	3.55
12	A"	1474	1395	12.22
13	A"	1050	993	5.14
14	A"	758	717	15.13
15	A"	163	154	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.488	0.704	0.000
S3	0.875	-0.736	0.000
H4	0.517	1.583	0.000
H5	-1.940	-0.286	0.000
H6	-1.825	1.264	0.877
H7	-1.825	1.264	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4904	1.6157	1.0910	2.1414	2.1241	2.1241
C2	1.4904		2.7673	2.1894	1.0875	1.0940	1.0940
S3	1.6157	2.7673		2.3465	2.8504	3.4728	3.4728
H4	1.0910	2.1894	2.3465		3.0864	2.5210	2.5210
H5	2.1414	1.0875	2.8504	3.0864		1.7845	1.7845
H6	2.1241	1.0940	3.4728	2.5210	1.7845		1.7545
H7	2.1241	1.0940	3.4728	2.5210	1.7845	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.380	C1	C2	H6	109.596
C1	C2	H7	109.596	C2	C1	S3	125.935
C2	C1	H4	115.140	S3	C1	H4	118.926
H5	C2	H6	109.768	H5	C2	H7	109.768
H6	C2	H7	106.616

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: M06-2X/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	-0.189
2	C	-0.370
3	S	-0.068
4	H	0.167
5	H	0.153
6	H	0.153
7	H	0.153

	x	y	z	Total
	-1.647	1.840	0.000	2.469
CHELPG
AIM
ESP

	x	y	z
x	6.779	-2.062	0.000
y	-2.062	7.211	0.000
z	0.000	0.000	4.104

<r²>	73.817
(<r²>)^1/2	8.592

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)