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	hartrees
Energy at 0K	-532.126106
Energy at 298.15K
HF Energy	-532.126106
Nuclear repulsion energy	155.235098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3744	41.77
2	A	3614	3614	69.37
3	A	3199	3199	1.41
4	A	3131	3131	9.28
5	A	3066	3066	11.81
6	A	1684	1684	193.30
7	A	1515	1515	13.82
8	A	1506	1506	20.13
9	A	1432	1432	131.57
10	A	1409	1409	186.79
11	A	1349	1349	58.49
12	A	1043	1043	1.56
13	A	1035	1035	22.20
14	A	1009	1009	21.25
15	A	748	748	13.40
16	A	625	625	18.36
17	A	508	508	8.23
18	A	440	440	0.73
19	A	385	385	1.70
20	A	348	348	224.06
21	A	115	115	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.061	-0.010
S2	-1.365	-0.115	0.001
C3	1.235	-1.104	0.000
N4	0.878	1.260	-0.002
H5	0.710	-2.026	-0.229
H6	2.040	-0.955	-0.724
H7	1.683	-1.193	0.993
H8	1.881	1.354	0.000
H9	0.315	2.095	0.023

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6508	1.5083	1.3416	2.1427	2.1572	2.1357	2.0608	2.0348
S2	1.6508		2.7812	2.6312	2.8300	3.5813	3.3825	3.5631	2.7765
C3	1.5083	2.7812		2.3905	1.0855	1.0934	1.0937	2.5414	3.3286
N4	1.3416	2.6312	2.3905		3.2982	2.6039	2.7676	1.0073	1.0076
H5	2.1427	2.8300	1.0855	3.2982		1.7778	1.7705	3.5845	4.1477
H6	2.1572	3.5813	1.0934	2.6039	1.7778		1.7704	2.4256	3.5833
H7	2.1357	3.3825	1.0937	2.7676	1.7705	1.7704		2.7417	3.6921
H8	2.0608	3.5631	2.5414	1.0073	3.5845	2.4256	2.7417		1.7327
H9	2.0348	2.7765	3.3286	1.0076	4.1477	3.5833	3.6921	1.7327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.339	C1	C3	H6	111.016
C1	C3	H7	109.294	C1	N4	H8	122.010
C1	N4	H9	119.354	S2	C1	C3	123.309
S2	C1	N4	122.777	C3	C1	N4	113.900
H5	C3	H6	109.359	H5	C3	H7	108.678
H6	C3	H7	108.094	H8	N4	H9	118.624

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: M06-2X/6-311G*

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	0.080
2	S	-0.178
3	C	-0.721
4	N	-0.749
5	H	0.285
6	H	0.241
7	H	0.261
8	H	0.378
9	H	0.403

	x	y	z	Total
	4.590	1.480	0.078	4.823
CHELPG
AIM
ESP

	x	y	z
x	10.275	0.756	-0.021
y	0.756	6.611	0.007
z	-0.021	0.007	3.955

<r²>	108.481
(<r²>)^1/2	10.415

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)