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	hartrees
Energy at 0K	-532.002725
Energy at 298.15K
HF Energy	-531.760911
Nuclear repulsion energy	155.124919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3715	42.21
2	A	3580	3580	52.20
3	A	3187	3187	1.41
4	A	3103	3103	7.86
5	A	3046	3046	17.44
6	A	1644	1644	152.63
7	A	1502	1502	8.18
8	A	1494	1494	9.71
9	A	1412	1412	37.61
10	A	1384	1384	254.95
11	A	1332	1332	31.77
12	A	1044	1044	0.70
13	A	1027	1027	27.43
14	A	997	997	11.63
15	A	735	735	6.30
16	A	614	614	4.47
17	A	516	516	4.34
18	A	425	425	0.97
19	A	377	377	1.93
20	A	317	317	160.07
21	A	37	37	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.058	-0.004
S2	-1.365	-0.117	0.000
C3	1.237	-1.104	-0.000
N4	0.875	1.266	0.000
H5	0.696	-2.036	-0.102
H6	1.955	-1.012	-0.817
H7	1.796	-1.119	0.937
H8	1.875	1.362	-0.004
H9	0.305	2.094	0.010

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6536	1.5060	1.3469	2.1375	2.1477	2.1383	2.0609	2.0361
S2	1.6536		2.7832	2.6326	2.8180	3.5341	3.4463	3.5618	2.7707
C3	1.5060	2.7832		2.3977	1.0827	1.0913	1.0914	2.5475	3.3312
N4	1.3469	2.6326	2.3977		3.3087	2.6499	2.7229	1.0047	1.0052
H5	2.1375	2.8180	1.0827	3.3087		1.7739	1.7697	3.5986	4.1501
H6	2.1477	3.5341	1.0913	2.6499	1.7739		1.7644	2.5105	3.6125
H7	2.1383	3.4463	1.0914	2.7229	1.7697	1.7644		2.6547	3.6615
H8	2.0609	3.5618	2.5475	1.0047	3.5986	2.5105	2.6547		1.7323
H9	2.0361	2.7707	3.3312	1.0052	4.1501	3.6125	3.6615	1.7323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.249	C1	C3	H6	110.547
C1	C3	H7	109.789	C1	N4	H8	121.743
C1	N4	H9	119.203	S2	C1	C3	123.421
S2	C1	N4	122.323	C3	C1	N4	114.254
H5	C3	H6	109.365	H5	C3	H7	108.974
H6	C3	H7	107.867	H8	N4	H9	119.054

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B2PLYP/daug-cc-pVTZ

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	0.066
2	S	-0.991
3	C	-0.281
4	N	-0.189
5	H	0.387
6	H	0.307
7	H	0.324
8	H	0.088
9	H	0.289

	x	y	z	Total
	4.248	1.326	0.017	4.450
CHELPG
AIM
ESP

	x	y	z
x	11.473	0.616	0.006
y	0.616	9.083	-0.008
z	0.006	-0.008	6.567

<r²>	108.722
(<r²>)^1/2	10.427

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)