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	hartrees
Energy at 0K	-532.084033
Energy at 298.15K
HF Energy	-532.084033
Nuclear repulsion energy	153.995792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3558	25.02
2	A	3498	3429	25.53
3	A	3123	3061	5.05
4	A	3058	2998	19.37
5	A	2991	2932	26.79
6	A	1635	1603	144.79
7	A	1496	1467	9.88
8	A	1474	1445	8.86
9	A	1398	1370	18.96
10	A	1378	1351	183.46
11	A	1308	1283	58.85
12	A	1031	1011	1.70
13	A	1008	988	10.26
14	A	974	955	19.31
15	A	727	713	5.99
16	A	622	610	13.01
17	A	487	478	8.24
18	A	430	422	1.75
19	A	370	363	2.51
20	A	255	250	199.58
21	A	41	40	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.062	-0.013
S2	-1.372	-0.118	0.001
C3	1.244	-1.113	-0.000
N4	0.880	1.278	-0.001
H5	0.822	-1.943	-0.575
H6	2.235	-0.855	-0.407
H7	1.377	-1.458	1.036
H8	1.888	1.388	-0.002
H9	0.301	2.111	0.030

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6662	1.5169	1.3543	2.1506	2.1909	2.1462	2.0806	2.0494
S2	1.6662		2.7987	2.6496	2.9116	3.7038	3.2291	3.5908	2.7871
C3	1.5169	2.7987		2.4186	1.0944	1.1013	1.1005	2.5821	3.3587
N4	1.3543	2.6496	2.4186		3.2726	2.5599	2.9686	1.0139	1.0142
H5	2.1506	2.9116	1.0944	3.2726		1.7905	1.7717	3.5438	4.1318
H6	2.1909	3.7038	1.1013	2.5599	1.7905		1.7833	2.3058	3.5676
H7	2.1462	3.2291	1.1005	2.9686	1.7717	1.7833		3.0722	3.8610
H8	2.0806	3.5908	2.5821	1.0139	3.5438	2.3058	3.0722		1.7437
H9	2.0494	2.7871	3.3587	1.0142	4.1318	3.5676	3.8610	1.7437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.838	C1	C3	H6	112.644
C1	C3	H7	109.133	C1	N4	H8	122.278
C1	N4	H9	119.126	S2	C1	C3	123.037
S2	C1	N4	122.272	C3	C1	N4	114.669
H5	C3	H6	109.266	H5	C3	H7	107.644
H6	C3	H7	108.177	H8	N4	H9	118.581

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B97D3/6-31G*

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	0.177
2	S	-0.253
3	C	-0.511
4	N	-0.661
5	H	0.205
6	H	0.151
7	H	0.196
8	H	0.339
9	H	0.357

	x	y	z	Total
	4.471	1.527	0.105	4.726
CHELPG
AIM
ESP

	x	y	z
x	9.725	0.767	-0.023
y	0.767	6.607	-0.008
z	-0.023	-0.008	3.867

<r²>	109.260
(<r²>)^1/2	10.453

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)