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	hartrees
Energy at 0K	-529.393004
Energy at 298.15K
HF Energy	-529.393004
Nuclear repulsion energy	151.563601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3495	3476	21.17
2	A	3366	3347	22.43
3	A	3100	3083	2.36
4	A	3012	2996	17.03
5	A	2964	2948	18.40
6	A	1635	1626	110.92
7	A	1521	1512	8.45
8	A	1504	1495	7.09
9	A	1413	1406	9.76
10	A	1360	1353	172.69
11	A	1287	1280	50.12
12	A	1049	1043	4.19
13	A	1020	1015	7.97
14	A	931	926	20.94
15	A	670	666	13.99
16	A	661	658	93.07
17	A	503	500	117.75
18	A	477	474	49.54
19	A	410	408	2.57
20	A	353	351	2.43
21	A	42	41	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.066	-0.014
S2	-1.405	-0.111	0.001
C3	1.255	-1.135	-0.000
N4	0.910	1.285	0.001
H5	0.749	-2.004	-0.439
H6	2.188	-0.931	-0.555
H7	1.518	-1.381	1.044
H8	1.930	1.391	-0.008
H9	0.325	2.126	0.024

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7248	1.5277	1.3581	2.1577	2.1931	2.1611	2.0918	2.0601
S2	1.7248		2.8496	2.7031	2.9004	3.7265	3.3531	3.6572	2.8274
C3	1.5277	2.8496		2.4445	1.0963	1.1047	1.1051	2.6147	3.3911
N4	1.3581	2.7031	2.4445		3.3215	2.6174	2.9266	1.0253	1.0250
H5	2.1577	2.9004	1.0963	3.3215		1.7985	1.7829	3.6195	4.1767
H6	2.1931	3.7265	1.1047	2.6174	1.7985		1.7914	2.3989	3.6263
H7	2.1611	3.3531	1.1051	2.9266	1.7829	1.7914		2.9936	3.8424
H8	2.0918	3.6572	2.6147	1.0253	3.6195	2.3989	2.9936		1.7659
H9	2.0601	2.8274	3.3911	1.0250	4.1767	3.6263	3.8424	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.534	C1	C3	H6	111.836
C1	C3	H7	109.292	C1	N4	H8	122.100
C1	N4	H9	118.977	S2	C1	C3	122.244
S2	C1	N4	122.066	C3	C1	N4	115.663
H5	C3	H6	109.599	H5	C3	H7	108.175
H6	C3	H7	108.326	H8	N4	H9	118.924

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: BLYP/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	-0.061
2	S	-0.019
3	C	-0.563
4	N	-0.624
5	H	0.233
6	H	0.182
7	H	0.220
8	H	0.306
9	H	0.326

	x	y	z	Total
	4.838	1.691	0.096	5.126
CHELPG
AIM
ESP

	x	y	z
x	9.410	0.761	-0.022
y	0.761	5.880	-0.011
z	-0.022	-0.011	3.162

<r²>	112.459
(<r²>)^1/2	10.605

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)