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	hartrees
Energy at 0K	-532.034691
Energy at 298.15K
HF Energy	-532.034691
Nuclear repulsion energy	152.274970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3649	19.79
2	A	3503	3503	23.54
3	A	3129	3129	5.67
4	A	3062	3062	22.44
5	A	2988	2988	27.58
6	A	1664	1664	134.90
7	A	1514	1514	8.43
8	A	1490	1490	9.52
9	A	1425	1425	13.76
10	A	1394	1394	181.71
11	A	1325	1325	75.23
12	A	1058	1058	3.79
13	A	1030	1030	7.45
14	A	975	975	21.37
15	A	699	699	11.27
16	A	684	684	161.94
17	A	524	524	118.36
18	A	485	485	26.41
19	A	429	429	2.28
20	A	368	368	2.23
21	A	43	43	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.061	-0.013
S2	-1.398	-0.109	0.000
C3	1.247	-1.128	-0.000
N4	0.908	1.280	0.001
H5	0.813	-1.949	-0.579
H6	2.241	-0.884	-0.407
H7	1.375	-1.484	1.034
H8	1.916	1.387	-0.009
H9	0.331	2.113	0.023

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7160	1.5142	1.3586	2.1481	2.1863	2.1486	2.0830	2.0527
S2	1.7160		2.8347	2.6925	2.9346	3.7431	3.2632	3.6361	2.8160
C3	1.5142	2.8347		2.4321	1.0942	1.1013	1.1009	2.6023	3.3681
N4	1.3586	2.6925	2.4321		3.2825	2.5747	2.9872	1.0135	1.0132
H5	2.1481	2.9346	1.0942	3.2825		1.7893	1.7703	3.5593	4.1348
H6	2.1863	3.7431	1.1013	2.5747	1.7893		1.7845	2.3285	3.5800
H7	2.1486	3.2632	1.1009	2.9872	1.7703	1.7845		3.1015	3.8790
H8	2.0830	3.6361	2.6023	1.0135	3.5593	2.3285	3.1015		1.7434
H9	2.0527	2.8160	3.3681	1.0132	4.1348	3.5800	3.8790	1.7434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.835	C1	C3	H6	112.461
C1	C3	H7	109.477	C1	N4	H8	122.169
C1	N4	H9	119.152	S2	C1	C3	122.570
S2	C1	N4	121.825	C3	C1	N4	115.582
H5	C3	H6	109.178	H5	C3	H7	107.503
H6	C3	H7	108.251	H8	N4	H9	118.679

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	-0.006
2	S	-0.094
3	C	-0.467
4	N	-0.647
5	H	0.199
6	H	0.144
7	H	0.192
8	H	0.331
9	H	0.347

	x	y	z	Total
	4.825	1.521	0.089	5.060
CHELPG
AIM
ESP

	x	y	z
x	9.802	0.819	-0.021
y	0.819	6.326	-0.015
z	-0.021	-0.015	3.545

<r²>	111.573
(<r²>)^1/2	10.563

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)