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	hartrees
Energy at 0K	-34.318660
Energy at 298.15K
HF Energy	-34.318660
Nuclear repulsion energy	62.399883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3592	16.45
2	A	3532	3442	27.34
3	A	3109	3030	7.64
4	A	3092	3013	25.80
5	A	2999	2922	31.86
6	A	1673	1631	144.85
7	A	1517	1478	3.95
8	A	1489	1452	15.56
9	A	1435	1398	24.34
10	A	1378	1343	222.80
11	A	1335	1301	72.84
12	A	1062	1035	0.63
13	A	1030	1004	8.74
14	A	973	948	30.19
15	A	697	679	8.84
16	A	687	670	162.55
17	A	536	522	111.92
18	A	483	471	19.68
19	A	424	413	1.82
20	A	355	346	2.32
21	A	24	23	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.062	-0.002
S2	-1.406	-0.111	0.000
C3	1.259	-1.136	-0.000
N4	0.911	1.293	0.001
H5	1.020	-1.792	-0.843
H6	2.316	-0.841	-0.064
H7	1.108	-1.717	0.916
H8	1.918	1.403	-0.003
H9	0.329	2.121	0.004

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7265	1.5271	1.3693	2.1554	2.1989	2.1550	2.0925	2.0593
S2	1.7265		2.8555	2.7098	3.0697	3.7932	3.1208	3.6528	2.8275
C3	1.5271	2.8555		2.4532	1.0948	1.0985	1.0959	2.6224	3.3870
N4	1.3693	2.7098	2.4532		3.1998	2.5551	3.1525	1.0126	1.0126
H5	2.1554	3.0697	1.0948	3.1998		1.7860	1.7633	3.4230	4.0628
H6	2.1989	3.7932	1.0985	2.5551	1.7860		1.7853	2.2794	3.5672
H7	2.1550	3.1208	1.0959	3.1525	1.7633	1.7853		3.3520	4.0216
H8	2.0925	3.6528	2.6224	1.0126	3.4230	2.2794	3.3520		1.7439
H9	2.0593	2.8275	3.3870	1.0126	4.0628	3.5672	4.0216	1.7439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.474	C1	C3	H6	112.723
C1	C3	H7	109.381	C1	N4	H8	122.215
C1	N4	H9	118.902	S2	C1	C3	122.599
S2	C1	N4	121.741	C3	C1	N4	115.659
H5	C3	H6	109.029	H5	C3	H7	107.195
H6	C3	H7	108.885	H8	N4	H9	118.883

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/CEP-121G

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	-0.010
2	S	-0.138
3	C	-0.562
4	N	-0.465
5	H	0.195
6	H	0.141
7	H	0.195
8	H	0.313
9	H	0.330

	x	y	z	Total
	4.832	1.427	0.014	5.039
CHELPG
AIM
ESP

	x	y	z
x	10.411	0.850	-0.003
y	0.850	7.020	-0.002
z	-0.003	-0.002	4.241

<r²>	81.769
(<r²>)^1/2	9.043

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)