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	hartrees
Energy at 0K	-531.852392
Energy at 298.15K
HF Energy	-531.852392
Nuclear repulsion energy	155.095962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3566	41.98
2	A	3611	3442	57.15
3	A	3205	3055	2.35
4	A	3148	3001	13.07
5	A	3075	2931	15.58
6	A	1676	1598	192.90
7	A	1524	1453	18.84
8	A	1499	1429	16.28
9	A	1437	1370	156.53
10	A	1425	1358	66.31
11	A	1356	1293	62.19
12	A	1053	1004	2.24
13	A	1030	981	5.78
14	A	1008	960	25.11
15	A	760	724	8.58
16	A	646	616	18.95
17	A	508	484	6.85
18	A	439	419	1.53
19	A	377	360	3.04
20	A	339	323	214.38
21	A	59	56	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.063	-0.013
S2	-1.362	-0.115	0.001
C3	1.232	-1.106	-0.001
N4	0.876	1.267	-0.001
H5	0.812	-1.930	-0.579
H6	2.222	-0.851	-0.397
H7	1.354	-1.456	1.031
H8	1.880	1.372	-0.004
H9	0.302	2.097	0.028

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6554	1.5057	1.3415	2.1380	2.1772	2.1317	2.0640	2.0342
S2	1.6554		2.7767	2.6306	2.8904	3.6801	3.1995	3.5667	2.7688
C3	1.5057	2.7767		2.3995	1.0904	1.0964	1.0960	2.5615	3.3355
N4	1.3415	2.6306	2.3995		3.2489	2.5405	2.9504	1.0089	1.0097
H5	2.1380	2.8904	1.0904	3.2489		1.7840	1.7638	3.5174	4.1040
H6	2.1772	3.6801	1.0964	2.5405	1.7840		1.7770	2.2838	3.5438
H7	2.1317	3.1995	1.0960	2.9504	1.7638	1.7770		3.0566	3.8385
H8	2.0640	3.5667	2.5615	1.0089	3.5174	2.2838	3.0566		1.7362
H9	2.0342	2.7688	3.3355	1.0097	4.1040	3.5438	3.8385	1.7362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.851	C1	C3	H6	112.642
C1	C3	H7	109.029	C1	N4	H8	122.202
C1	N4	H9	119.138	S2	C1	C3	122.829
S2	C1	N4	122.406	C3	C1	N4	114.743
H5	C3	H6	109.331	H5	C3	H7	107.551
H6	C3	H7	108.295	H8	N4	H9	118.651

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBE1PBE/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	0.161
2	S	-0.244
3	C	-0.579
4	N	-0.714
5	H	0.230
6	H	0.175
7	H	0.222
8	H	0.366
9	H	0.384

	x	y	z	Total
	4.628	1.516	0.101	4.871
CHELPG
AIM
ESP

	x	y	z
x	9.474	0.771	-0.022
y	0.771	6.339	-0.010
z	-0.022	-0.010	3.829

<r²>	108.019
(<r²>)^1/2	10.393

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)