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	hartrees
Energy at 0K	-532.187362
Energy at 298.15K
HF Energy	-532.187362
Nuclear repulsion energy	154.386563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3712	3579	40.28
2	A	3574	3446	48.08
3	A	3163	3050	3.00
4	A	3106	2994	15.08
5	A	3041	2933	21.25
6	A	1647	1588	171.36
7	A	1500	1446	12.20
8	A	1477	1424	12.31
9	A	1409	1359	24.17
10	A	1385	1335	254.63
11	A	1325	1278	58.14
12	A	1042	1005	1.29
13	A	1019	983	11.87
14	A	985	949	31.77
15	A	738	712	8.17
16	A	622	600	9.77
17	A	503	485	11.93
18	A	437	422	1.18
19	A	376	363	3.04
20	A	361	348	185.06
21	A	60	58	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.062	-0.013
S2	-1.369	-0.116	0.000
C3	1.240	-1.111	-0.001
N4	0.880	1.275	-0.001
H5	0.828	-1.933	-0.587
H6	2.230	-0.849	-0.389
H7	1.357	-1.466	1.030
H8	1.884	1.380	-0.008
H9	0.305	2.106	0.029

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6633	1.5130	1.3508	2.1460	2.1815	2.1380	2.0726	2.0441
S2	1.6633		2.7919	2.6442	2.9105	3.6940	3.2110	3.5808	2.7825
C3	1.5130	2.7919		2.4129	1.0901	1.0960	1.0960	2.5736	3.3499
N4	1.3508	2.6442	2.4129		3.2612	2.5470	2.9666	1.0097	1.0105
H5	2.1460	2.9105	1.0901	3.2612		1.7833	1.7638	3.5255	4.1186
H6	2.1815	3.6940	1.0960	2.5470	1.7833		1.7768	2.2886	3.5515
H7	2.1380	3.2110	1.0960	2.9666	1.7638	1.7768		3.0752	3.8553
H8	2.0726	3.5808	2.5736	1.0097	3.5255	2.2886	3.0752		1.7375
H9	2.0441	2.7825	3.3499	1.0105	4.1186	3.5515	3.8553	1.7375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.992	C1	C3	H6	112.490
C1	C3	H7	109.023	C1	N4	H8	122.146
C1	N4	H9	119.214	S2	C1	C3	122.974
S2	C1	N4	122.296	C3	C1	N4	114.710
H5	C3	H6	109.319	H5	C3	H7	107.572
H6	C3	H7	108.308	H8	N4	H9	118.634

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/6-31+G**

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	0.010
2	S	-0.193
3	C	-0.534
4	N	-0.427
5	H	0.193
6	H	0.137
7	H	0.190
8	H	0.307
9	H	0.319

	x	y	z	Total
	4.501	1.365	0.076	4.704
CHELPG
AIM
ESP

	x	y	z
x	10.830	0.758	0.024
y	0.758	8.047	-0.044
z	0.024	-0.044	5.467

<r²>	109.558
(<r²>)^1/2	10.467

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)