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	hartrees
Energy at 0K	-529.505701
Energy at 298.15K
HF Energy	-529.505701
Nuclear repulsion energy	153.595749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3569	3569	24.60
2	A	3431	3431	29.46
3	A	3141	3141	2.65
4	A	3044	3044	16.32
5	A	2987	2987	17.77
6	A	1651	1651	111.59
7	A	1527	1527	11.32
8	A	1516	1516	8.82
9	A	1416	1416	12.80
10	A	1370	1370	222.89
11	A	1300	1300	36.35
12	A	1053	1053	2.85
13	A	1030	1030	11.87
14	A	965	965	15.82
15	A	707	707	3.96
16	A	655	655	93.42
17	A	501	501	35.33
18	A	488	488	152.11
19	A	421	421	1.47
20	A	377	377	1.65
21	A	16	16	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.062	-0.000
S2	-1.377	-0.115	0.000
C3	1.244	-1.123	-0.000
N4	0.890	1.277	0.000
H5	0.678	-2.057	-0.001
H6	1.889	-1.085	-0.893
H7	1.888	-1.086	0.894
H8	1.905	1.368	-0.000
H9	0.317	2.120	-0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6632	1.5291	1.3612	2.1570	2.1708	2.1708	2.0875	2.0581
S2	1.6632		2.8076	2.6604	2.8275	3.5219	3.5213	3.6017	2.8041
C3	1.5291	2.8076		2.4259	1.0926	1.1024	1.1024	2.5774	3.3723
N4	1.3612	2.6604	2.4259		3.3414	2.7162	2.7166	1.0191	1.0190
H5	2.1570	2.8275	1.0926	3.3414		1.7909	1.7909	3.6389	4.1926
H6	2.1708	3.5219	1.1024	2.7162	1.7909		1.7874	2.6114	3.6799
H7	2.1708	3.5213	1.1024	2.7166	1.7909	1.7874		2.6124	3.6803
H8	2.0875	3.6017	2.5774	1.0191	3.6389	2.6114	2.6124		1.7570
H9	2.0581	2.8041	3.3723	1.0190	4.1926	3.6799	3.6803	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.595	C1	C3	H6	110.103
C1	C3	H7	110.100	C1	N4	H8	121.904
C1	N4	H9	118.993	S2	C1	C3	123.106
S2	C1	N4	122.886	C3	C1	N4	114.008
H5	C3	H6	109.354	H5	C3	H7	109.348
H6	C3	H7	108.316	H8	N4	H9	119.103

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B97D3/3-21G*

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	0.115
2	S	-0.139
3	C	-0.636
4	N	-0.698
5	H	0.252
6	H	0.220
7	H	0.220
8	H	0.325
9	H	0.342

	x	y	z	Total
	4.487	1.621	0.000	4.771
CHELPG
AIM
ESP

	x	y	z
x	9.279	0.695	0.000
y	0.695	5.940	0.000
z	0.000	0.000	3.391

<r²>	109.689
(<r²>)^1/2	10.473

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)