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	hartrees
Energy at 0K	-532.074828
Energy at 298.15K
HF Energy	-532.074828
Nuclear repulsion energy	153.719287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3582	34.29
2	A	3615	3447	55.33
3	A	3212	3063	2.86
4	A	3154	3008	15.35
5	A	3075	2933	16.68
6	A	1705	1626	175.52
7	A	1543	1471	13.72
8	A	1518	1448	15.46
9	A	1455	1388	59.97
10	A	1454	1387	161.81
11	A	1375	1311	86.42
12	A	1084	1033	5.84
13	A	1054	1005	4.66
14	A	1011	964	25.64
15	A	739	705	225.20
16	A	730	696	18.20
17	A	568	542	79.36
18	A	507	483	24.77
19	A	435	415	1.81
20	A	373	356	2.46
21	A	62	59	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.062	-0.011
S2	-1.384	-0.106	0.000
C3	1.232	-1.119	-0.001
N4	0.902	1.266	0.001
H5	0.800	-1.933	-0.580
H6	2.220	-0.878	-0.401
H7	1.354	-1.476	1.026
H8	1.904	1.368	-0.010
H9	0.333	2.097	0.021

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6990	1.5005	1.3438	2.1318	2.1679	2.1309	2.0637	2.0350
S2	1.6990		2.8053	2.6669	2.9058	3.7084	3.2293	3.6035	2.7930
C3	1.5005	2.8053		2.4081	1.0877	1.0938	1.0939	2.5768	3.3390
N4	1.3438	2.6669	2.4081		3.2528	2.5492	2.9625	1.0067	1.0069
H5	2.1318	2.9058	1.0877	3.2528		1.7780	1.7587	3.5269	4.1003
H6	2.1679	3.7084	1.0938	2.5492	1.7780		1.7736	2.3023	3.5483
H7	2.1309	3.2293	1.0939	2.9625	1.7587	1.7736		3.0771	3.8495
H8	2.0637	3.6035	2.5768	1.0067	3.5269	2.3023	3.0771		1.7316
H9	2.0350	2.7930	3.3390	1.0069	4.1003	3.5483	3.8495	1.7316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.883	C1	C3	H6	112.421
C1	C3	H7	109.445	C1	N4	H8	122.143
C1	N4	H9	119.229	S2	C1	C3	122.395
S2	C1	N4	122.000	C3	C1	N4	115.586
H5	C3	H6	109.178	H5	C3	H7	107.444
H6	C3	H7	108.333	H8	N4	H9	118.628

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B1B95/6-31G

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	-0.029
2	S	-0.079
3	C	-0.505
4	N	-0.690
5	H	0.216
6	H	0.159
7	H	0.210
8	H	0.350
9	H	0.368

	x	y	z	Total
	4.953	1.492	0.087	5.174
CHELPG
AIM
ESP

	x	y	z
x	9.511	0.834	-0.017
y	0.834	6.023	-0.017
z	-0.017	-0.017	3.479

<r²>	109.840
(<r²>)^1/2	10.480

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)