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	hartrees
Energy at 0K	-476.817624
Energy at 298.15K	-476.821422
HF Energy	-476.817624
Nuclear repulsion energy	92.344017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3049	7.41
2	A'	3076	2985	22.28
3	A'	3009	2920	4.11
4	A'	1452	1409	7.72
5	A'	1365	1325	76.59
6	A'	1360	1320	5.98
7	A'	1161	1127	43.42
8	A'	1073	1041	8.19
9	A'	831	807	0.81
10	A'	396	384	2.07
11	A"	3060	2970	6.03
12	A"	1438	1396	8.80
13	A"	1029	999	4.99
14	A"	758	736	13.07
15	A"	172	167	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	-1.491	0.726	0.000
S3	0.877	-0.752	0.000
H4	0.530	1.589	0.000
H5	-1.965	-0.262	0.000
H6	-1.823	1.300	0.881
H7	-1.823	1.300	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4945	1.6316	1.1001	2.1560	2.1347	2.1347
C2	1.4945		2.7908	2.1974	1.0956	1.1030	1.1030
S3	1.6316	2.7908		2.3658	2.8840	3.5035	3.5035
H4	1.1001	2.1974	2.3658		3.1065	2.5293	2.5293
H5	2.1560	1.0956	2.8840	3.1065		1.7987	1.7987
H6	2.1347	1.1030	3.5035	2.5293	1.7987		1.7630
H7	2.1347	1.1030	3.5035	2.5293	1.7987	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.773	C1	C2	H6	109.617
C1	C2	H7	109.617	C2	C1	S3	126.388
C2	C1	H4	114.905	S3	C1	H4	118.708
H5	C2	H6	109.789	H5	C2	H7	109.789
H6	C2	H7	106.096

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.427
2	C	0.765
3	S	-0.085
4	H	-0.527
5	H	-0.250
6	H	-0.165
7	H	-0.165

	x	y	z	Total
	-1.726	1.946	0.000	2.602
CHELPG
AIM
ESP

	x	y	z
x	8.366	-1.717	0.000
y	-1.717	8.155	0.000
z	0.000	0.000	5.387

<r²>	74.959
(<r²>)^1/2	8.658

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)