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	hartrees
Energy at 0K	-529.545305
Energy at 298.15K
HF Energy	-529.545305
Nuclear repulsion energy	154.956553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3503	38.20
2	A	3536	3377	57.41
3	A	3221	3076	0.80
4	A	3132	2991	8.77
5	A	3070	2932	9.75
6	A	1688	1612	144.84
7	A	1552	1482	13.80
8	A	1542	1472	14.12
9	A	1444	1379	37.16
10	A	1426	1362	247.34
11	A	1349	1288	42.64
12	A	1077	1028	4.96
13	A	1052	1005	13.38
14	A	1003	958	16.16
15	A	739	706	5.72
16	A	699	668	158.68
17	A	550	525	112.42
18	A	515	491	33.32
19	A	425	406	1.15
20	A	380	363	1.85
21	A	23	22	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.063	-0.001
S2	-1.365	-0.112	0.000
C3	1.229	-1.114	-0.000
N4	0.885	1.264	0.000
H5	0.664	-2.042	-0.026
H6	1.889	-1.067	-0.872
H7	1.848	-1.094	0.903
H8	1.894	1.353	-0.001
H9	0.319	2.103	0.002

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6493	1.5148	1.3469	2.1404	2.1539	2.1516	2.0692	2.0407
S2	1.6493		2.7803	2.6372	2.8001	3.5013	3.4787	3.5721	2.7820
C3	1.5148	2.7803		2.4029	1.0861	1.0950	1.0951	2.5550	3.3436
N4	1.3469	2.6372	2.4029		3.3131	2.6837	2.7024	1.0121	1.0126
H5	2.1404	2.8001	1.0861	3.3131		1.7794	1.7784	3.6103	4.1593
H6	2.1539	3.5013	1.0950	2.6837	1.7794		1.7759	2.5720	3.6442
H7	2.1516	3.4787	1.0951	2.7024	1.7784	1.7759		2.6088	3.6570
H8	2.0692	3.5721	2.5550	1.0121	3.6103	2.5720	2.6088		1.7444
H9	2.0407	2.7820	3.3436	1.0126	4.1593	3.6442	3.6570	1.7444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.657	C1	C3	H6	110.202
C1	C3	H7	110.017	C1	N4	H8	121.952
C1	N4	H9	119.058	S2	C1	C3	122.917
S2	C1	N4	123.004	C3	C1	N4	114.079
H5	C3	H6	109.335	H5	C3	H7	109.238
H6	C3	H7	108.368	H8	N4	H9	118.990

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B1B95/3-21G*

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	0.113
2	S	-0.137
3	C	-0.666
4	N	-0.740
5	H	0.265
6	H	0.233
7	H	0.235
8	H	0.339
9	H	0.357

	x	y	z	Total
	4.573	1.571	0.009	4.835
CHELPG
AIM
ESP

	x	y	z
x	9.065	0.716	-0.002
y	0.716	5.718	-0.001
z	-0.002	-0.001	3.346

<r²>	108.091
(<r²>)^1/2	10.397

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)