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	hartrees
Energy at 0K	-532.156691
Energy at 298.15K
HF Energy	-532.156691
Nuclear repulsion energy	155.564906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3721	3721	39.56
2	A	3587	3587	44.71
3	A	3178	3178	1.81
4	A	3093	3093	8.57
5	A	3033	3033	16.45
6	A	1633	1633	173.06
7	A	1480	1480	10.57
8	A	1474	1474	16.95
9	A	1404	1404	124.25
10	A	1383	1383	129.87
11	A	1330	1330	39.84
12	A	1030	1030	1.53
13	A	1016	1016	20.57
14	A	992	992	9.79
15	A	745	745	6.65
16	A	623	623	6.53
17	A	516	516	4.55
18	A	425	425	1.14
19	A	377	377	2.46
20	A	332	332	156.89
21	A	52	52	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.059	-0.007
S2	-1.359	-0.118	0.000
C3	1.232	-1.101	-0.001
N4	0.869	1.264	-0.001
H5	0.697	-2.028	-0.179
H6	2.008	-0.976	-0.761
H7	1.727	-1.165	0.973
H8	1.869	1.366	-0.001
H9	0.296	2.090	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6454	1.5029	1.3428	2.1362	2.1537	2.1358	2.0596	2.0308
S2	1.6454		2.7712	2.6221	2.8121	3.5569	3.4009	3.5528	2.7589
C3	1.5029	2.7712		2.3931	1.0851	1.0936	1.0939	2.5477	3.3256
N4	1.3428	2.6221	2.3931		3.3017	2.6259	2.7548	1.0052	1.0056
H5	2.1362	2.8121	1.0851	3.3017		1.7782	1.7698	3.5948	4.1422
H6	2.1537	3.5569	1.0936	2.6259	1.7782		1.7668	2.4662	3.5976
H7	2.1358	3.4009	1.0939	2.7548	1.7698	1.7668		2.7158	3.6821
H8	2.0596	3.5528	2.5477	1.0052	3.5948	2.4662	2.7158		1.7327
H9	2.0308	2.7589	3.3256	1.0056	4.1422	3.5976	3.6821	1.7327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.222	C1	C3	H6	111.108
C1	C3	H7	109.667	C1	N4	H8	121.953
C1	N4	H9	119.018	S2	C1	C3	123.271
S2	C1	N4	122.357	C3	C1	N4	114.367
H5	C3	H6	109.413	H5	C3	H7	108.626
H6	C3	H7	107.738	H8	N4	H9	119.021

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3PW91/Def2TZVPP

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	0.132
2	S	-0.335
3	C	-0.226
4	N	-0.227
5	H	0.106
6	H	0.089
7	H	0.107
8	H	0.169
9	H	0.184

	x	y	z	Total
	4.282	1.415	0.054	4.510
CHELPG
AIM
ESP

	x	y	z
x	10.590	0.586	-0.006
y	0.586	7.757	-0.006
z	-0.006	-0.006	5.349

<r²>	107.696
(<r²>)^1/2	10.378

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)