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	hartrees
Energy at 0K	-532.095689
Energy at 298.15K
HF Energy	-532.095689
Nuclear repulsion energy	153.180588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3572	23.23
2	A	3461	3435	23.11
3	A	3088	3064	4.53
4	A	3030	3006	16.64
5	A	2967	2945	23.73
6	A	1597	1585	141.26
7	A	1472	1461	8.31
8	A	1448	1437	7.51
9	A	1375	1364	12.35
10	A	1349	1339	173.37
11	A	1280	1270	56.60
12	A	1015	1007	1.41
13	A	991	983	9.56
14	A	950	943	19.81
15	A	711	706	5.98
16	A	618	613	13.30
17	A	485	481	7.95
18	A	423	420	1.92
19	A	363	360	2.65
20	A	288	286	176.46
21	A	52	52	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	0.063	-0.012
S2	-1.381	-0.121	0.001
C3	1.256	-1.115	-0.000
N4	0.881	1.286	-0.000
H5	0.859	-1.929	-0.619
H6	2.262	-0.843	-0.360
H7	1.351	-1.500	1.028
H8	1.893	1.400	-0.007
H9	0.296	2.118	0.027

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6784	1.5243	1.3602	2.1593	2.2003	2.1570	2.0889	2.0560
S2	1.6784		2.8173	2.6640	2.9448	3.7314	3.2276	3.6092	2.7973
C3	1.5243	2.8173		2.4301	1.0968	1.1032	1.1025	2.5941	3.3726
N4	1.3602	2.6640	2.4301		3.2745	2.5635	3.0064	1.0175	1.0177
H5	2.1593	2.9448	1.0968	3.2745		1.7929	1.7723	3.5390	4.1371
H6	2.2003	3.7314	1.1032	2.5635	1.7929		1.7862	2.3007	3.5759
H7	2.1570	3.2276	1.1025	3.0064	1.7723	1.7862		3.1257	3.8992
H8	2.0889	3.6092	2.5941	1.0175	3.5390	2.3007	3.1257		1.7512
H9	2.0560	2.7973	3.3726	1.0177	4.1371	3.5759	3.8992	1.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.864	C1	C3	H6	112.754
C1	C3	H7	109.356	C1	N4	H8	122.282
C1	N4	H9	118.980	S2	C1	C3	123.138
S2	C1	N4	122.152	C3	C1	N4	114.691
H5	C3	H6	109.163	H5	C3	H7	107.388
H6	C3	H7	108.159	H8	N4	H9	118.734

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: BLYP/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	0.164
2	S	-0.257
3	C	-0.325
4	N	-0.489
5	H	0.146
6	H	0.090
7	H	0.140
8	H	0.257
9	H	0.275

	x	y	z	Total
	4.432	1.518	0.085	4.686
CHELPG
AIM
ESP

	x	y	z
x	9.888	0.792	-0.021
y	0.792	6.796	-0.006
z	-0.021	-0.006	3.911

<r²>	110.428
(<r²>)^1/2	10.508

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)