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	hartrees
Energy at 0K	-532.214377
Energy at 298.15K
HF Energy	-532.214377
Nuclear repulsion energy	154.262122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3692	37.03
2	A	3554	3554	42.00
3	A	3173	3173	1.93
4	A	3080	3080	9.41
5	A	3021	3021	20.03
6	A	1636	1636	161.50
7	A	1461	1461	8.05
8	A	1456	1456	18.95
9	A	1391	1391	102.45
10	A	1367	1367	154.14
11	A	1319	1319	45.17
12	A	1021	1021	0.31
13	A	1015	1015	23.32
14	A	987	987	11.53
15	A	730	730	7.88
16	A	616	616	7.64
17	A	512	512	5.35
18	A	424	424	1.25
19	A	377	377	2.08
20	A	366	366	152.38
21	A	30	30	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.058	-0.000
S2	-1.373	-0.119	0.000
C3	1.245	-1.108	0.000
N4	0.875	1.273	-0.000
H5	0.694	-2.050	-0.002
H6	1.895	-1.068	-0.888
H7	1.892	-1.070	0.890
H8	1.880	1.380	-0.000
H9	0.299	2.103	0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6664	1.5112	1.3515	2.1473	2.1563	2.1561	2.0724	2.0454
S2	1.6664		2.7985	2.6446	2.8282	3.5163	3.5147	3.5819	2.7814
C3	1.5112	2.7985		2.4100	1.0911	1.1006	1.1006	2.5677	3.3479
N4	1.3515	2.6446	2.4100		3.3281	2.7034	2.7047	1.0105	1.0104
H5	2.1473	2.8282	1.0911	3.3281		1.7862	1.7861	3.6289	4.1719
H6	2.1563	3.5163	1.1006	2.7034	1.7862		1.7773	2.6036	3.6593
H7	2.1561	3.5147	1.1006	2.7047	1.7861	1.7773		2.6062	3.6602
H8	2.0724	3.5819	2.5677	1.0105	3.6289	2.6036	2.6062		1.7387
H9	2.0454	2.7814	3.3479	1.0104	4.1719	3.6593	3.6602	1.7387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.166	C1	C3	H6	110.310
C1	C3	H7	110.296	C1	N4	H8	121.986
C1	N4	H9	119.295	S2	C1	C3	123.383
S2	C1	N4	122.052	C3	C1	N4	114.565
H5	C3	H6	109.168	H5	C3	H7	109.163
H6	C3	H7	107.687	H8	N4	H9	118.719

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

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	-0.236
2	S	-0.479
3	C	1.593
4	N	0.030
5	H	-0.539
6	H	-0.107
7	H	-0.105
8	H	-0.074
9	H	-0.083

	x	y	z	Total
	4.351	1.351	0.001	4.556
CHELPG
AIM
ESP

	x	y	z
x	11.640	0.563	0.000
y	0.563	9.285	0.000
z	0.000	0.000	6.671

<r²>	109.733
(<r²>)^1/2	10.475

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)