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	hartrees
Energy at 0K	-532.228380
Energy at 298.15K
HF Energy	-532.228380
Nuclear repulsion energy	154.615360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3576	26.14
2	A	3574	3453	38.51
3	A	3163	3056	4.13
4	A	3082	2978	19.17
5	A	3029	2927	23.56
6	A	1678	1621	157.49
7	A	1510	1459	12.27
8	A	1496	1445	13.00
9	A	1417	1369	33.67
10	A	1396	1349	233.16
11	A	1335	1290	59.15
12	A	1048	1013	1.55
13	A	1026	992	12.90
14	A	992	959	29.65
15	A	734	709	9.44
16	A	630	609	17.60
17	A	504	487	10.85
18	A	435	420	1.10
19	A	378	366	2.04
20	A	346	335	209.46
21	A	47	45	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.063	-0.014
S2	-1.370	-0.117	0.001
C3	1.239	-1.108	-0.000
N4	0.879	1.269	-0.002
H5	0.757	-1.995	-0.402
H6	2.148	-0.902	-0.575
H7	1.535	-1.323	1.032
H8	1.881	1.374	-0.001
H9	0.310	2.100	0.031

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6626	1.5112	1.3455	2.1470	2.1735	2.1399	2.0669	2.0383
S2	1.6626		2.7906	2.6414	2.8658	3.6502	3.3095	3.5763	2.7818
C3	1.5112	2.7906		2.4039	1.0867	1.0949	1.0949	2.5628	3.3401
N4	1.3455	2.6414	2.4039		3.2908	2.5793	2.8663	1.0079	1.0079
H5	2.1470	2.8658	1.0867	3.2908		1.7776	1.7643	3.5735	4.1424
H6	2.1735	3.6502	1.0949	2.5793	1.7776		1.7702	2.3615	3.5722
H7	2.1399	3.3095	1.0949	2.8663	1.7643	1.7702		2.9079	3.7710
H8	2.0669	3.5763	2.5628	1.0079	3.5735	2.3615	2.9079		1.7318
H9	2.0383	2.7818	3.3401	1.0079	4.1424	3.5722	3.7710	1.7318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.398	C1	C3	H6	112.031
C1	C3	H7	109.350	C1	N4	H8	122.219
C1	N4	H9	119.326	S2	C1	C3	123.030
S2	C1	N4	122.477	C3	C1	N4	114.470
H5	C3	H6	109.132	H5	C3	H7	107.935
H6	C3	H7	107.878	H8	N4	H9	118.438

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/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	0.097
2	S	-0.204
3	C	-0.658
4	N	-0.696
5	H	0.264
6	H	0.212
7	H	0.244
8	H	0.357
9	H	0.384

	x	y	z	Total
	4.607	1.531	0.101	4.856
CHELPG
AIM
ESP

	x	y	z
x	10.345	0.720	-0.028
y	0.720	6.863	0.012
z	-0.028	0.012	3.996

<r²>	109.262
(<r²>)^1/2	10.453

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)