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	hartrees
Energy at 0K	-144.066260
Energy at 298.15K
HF Energy	-144.066260
Nuclear repulsion energy	100.518276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3581	29.30
2	A	3577	3438	48.28
3	A	3158	3036	7.87
4	A	3144	3022	24.40
5	A	3049	2931	23.78
6	A	1674	1609	155.86
7	A	1522	1463	3.15
8	A	1491	1433	17.57
9	A	1441	1385	30.33
10	A	1404	1349	220.43
11	A	1340	1288	76.28
12	A	1068	1026	4.25
13	A	1036	996	5.68
14	A	981	943	24.11
15	A	707	679	8.33
16	A	695	668	181.86
17	A	540	519	99.20
18	A	500	481	35.31
19	A	433	416	2.12
20	A	364	350	2.20
21	A	15	15	2.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.062	-0.001
S2	-1.398	-0.104	0.000
C3	1.241	-1.135	-0.000
N4	0.918	1.282	0.000
H5	1.029	-1.764	-0.871
H6	2.302	-0.852	-0.016
H7	1.051	-1.745	0.890
H8	1.926	1.376	-0.000
H9	0.349	2.120	0.001

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7131	1.5184	1.3643	2.1477	2.1941	2.1476	2.0855	2.0589
S2	1.7131		2.8335	2.6988	3.0670	3.7747	3.0798	3.6388	2.8282
C3	1.5184	2.8335		2.4386	1.0950	1.0982	1.0953	2.6034	3.3757
N4	1.3643	2.6988	2.4386		3.1698	2.5431	3.1578	1.0127	1.0133
H5	2.1477	3.0670	1.0950	3.1698		1.7841	1.7615	3.3799	4.0387
H6	2.1941	3.7747	1.0982	2.5431	1.7841		1.7839	2.2595	3.5563
H7	2.1476	3.0798	1.0953	3.1578	1.7615	1.7839		3.3617	4.0279
H8	2.0855	3.6388	2.6034	1.0127	3.3799	2.2595	3.3617		1.7439
H9	2.0589	2.8282	3.3757	1.0133	4.0387	3.5563	4.0279	1.7439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.463	C1	C3	H6	112.989
C1	C3	H7	109.433	C1	N4	H8	121.952
C1	N4	H9	119.248	S2	C1	C3	122.410
S2	C1	N4	122.148	C3	C1	N4	115.442
H5	C3	H6	108.877	H5	C3	H7	107.068
H6	C3	H7	108.835	H8	N4	H9	118.800

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/LANL2DZ

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	-0.093
2	S	-0.093
3	C	-0.624
4	N	-0.529
5	H	0.252
6	H	0.187
7	H	0.252
8	H	0.313
9	H	0.336

	x	y	z	Total
	4.711	1.439	0.005	4.926
CHELPG
AIM
ESP

	x	y	z
x	9.540	0.944	0.001
y	0.944	5.810	-0.002
z	0.001	-0.002	3.318

<r²>	91.737
(<r²>)^1/2	9.578

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)