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	hartrees
Energy at 0K	-532.263434
Energy at 298.15K
HF Energy	-532.263434
Nuclear repulsion energy	155.029575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3690	37.60
2	A	3562	3562	42.31
3	A	3162	3162	1.61
4	A	3070	3070	9.14
5	A	3022	3022	18.98
6	A	1639	1639	152.68
7	A	1489	1489	8.48
8	A	1481	1481	10.12
9	A	1404	1404	35.71
10	A	1376	1376	242.32
11	A	1323	1323	42.37
12	A	1038	1038	0.67
13	A	1021	1021	22.75
14	A	988	988	18.11
15	A	731	731	7.82
16	A	614	614	5.61
17	A	517	517	3.69
18	A	427	427	1.26
19	A	377	377	2.12
20	A	347	347	157.04
21	A	51	51	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.059	-0.006
S2	-1.366	-0.119	0.000
C3	1.238	-1.104	-0.000
N4	0.872	1.268	0.001
H5	0.703	-2.034	-0.150
H6	1.993	-0.991	-0.783
H7	1.759	-1.150	0.959
H8	1.873	1.370	-0.010
H9	0.300	2.096	0.012

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6559	1.5068	1.3454	2.1405	2.1542	2.1400	2.0622	2.0362
S2	1.6559		2.7841	2.6325	2.8232	3.5575	3.4276	3.5642	2.7710
C3	1.5068	2.7841		2.3998	1.0836	1.0928	1.0929	2.5542	3.3340
N4	1.3454	2.6325	2.3998		3.3096	2.6410	2.7477	1.0057	1.0060
H5	2.1405	2.8232	1.0836	3.3096		1.7751	1.7689	3.6024	4.1522
H6	2.1542	3.5575	1.0928	2.6410	1.7751		1.7647	2.4878	3.6090
H7	2.1400	3.4276	1.0929	2.7477	1.7689	1.7647		2.7024	3.6821
H8	2.0622	3.5642	2.5542	1.0057	3.6024	2.4878	2.7024		1.7314
H9	2.0362	2.7710	3.3340	1.0060	4.1522	3.6090	3.6821	1.7314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.376	C1	C3	H6	110.921
C1	C3	H7	109.776	C1	N4	H8	121.923
C1	N4	H9	119.287	S2	C1	C3	123.286
S2	C1	N4	122.255	C3	C1	N4	114.455
H5	C3	H6	109.298	H5	C3	H7	108.724
H6	C3	H7	107.679	H8	N4	H9	118.789

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/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	0.152
2	S	-1.043
3	C	-0.009
4	N	-0.100
5	H	0.350
6	H	0.179
7	H	0.228
8	H	0.027
9	H	0.215

	x	y	z	Total
	4.308	1.343	0.016	4.513
CHELPG
AIM
ESP

	x	y	z
x	11.515	0.551	0.009
y	0.551	9.216	-0.012
z	0.009	-0.012	6.619

<r²>	108.803
(<r²>)^1/2	10.431

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)