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	hartrees
Energy at 0K	-532.195030
Energy at 298.15K
HF Energy	-532.195030
Nuclear repulsion energy	154.223160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3574	36.83
2	A	3543	3437	38.95
3	A	3175	3079	1.73
4	A	3083	2990	12.95
5	A	3022	2931	19.36
6	A	1610	1561	175.94
7	A	1457	1414	11.73
8	A	1453	1410	20.06
9	A	1397	1356	120.90
10	A	1370	1328	71.68
11	A	1320	1280	40.41
12	A	1020	990	2.76
13	A	1008	978	15.79
14	A	986	956	9.93
15	A	733	711	6.73
16	A	623	604	8.48
17	A	506	491	4.49
18	A	424	411	1.45
19	A	375	364	2.89
20	A	274	266	155.08
21	A	23	22	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.060	-0.007
S2	-1.372	-0.121	0.000
C3	1.246	-1.106	-0.000
N4	0.874	1.274	-0.001
H5	0.710	-2.043	-0.185
H6	2.031	-0.977	-0.766
H7	1.746	-1.173	0.982
H8	1.882	1.380	0.001
H9	0.292	2.103	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6651	1.5128	1.3503	2.1533	2.1697	2.1539	2.0739	2.0430
S2	1.6651		2.7982	2.6443	2.8403	3.5924	3.4346	3.5839	2.7772
C3	1.5128	2.7982		2.4088	1.0950	1.1041	1.1043	2.5666	3.3481
N4	1.3503	2.6443	2.4088		3.3258	2.6434	2.7770	1.0132	1.0136
H5	2.1533	2.8403	1.0950	3.3258		1.7945	1.7866	3.6232	4.1718
H6	2.1697	3.5924	1.1041	2.6434	1.7945		1.7823	2.4834	3.6228
H7	2.1539	3.4346	1.1043	2.7770	1.7866	1.7823		2.7385	3.7111
H8	2.0739	3.5839	2.5666	1.0132	3.6232	2.4834	2.7385		1.7467
H9	2.0430	2.7772	3.3481	1.0136	4.1718	3.6228	3.7111	1.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.292	C1	C3	H6	111.054
C1	C3	H7	109.787	C1	N4	H8	122.032
C1	N4	H9	118.913	S2	C1	C3	123.342
S2	C1	N4	122.207	C3	C1	N4	114.445
H5	C3	H6	109.374	H5	C3	H7	108.647
H6	C3	H7	107.615	H8	N4	H9	119.045

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.096
2	S	-0.272
3	C	0.041
4	N	-0.004
5	H	0.053
6	H	0.034
7	H	0.051
8	H	0.088
9	H	0.105

	x	y	z	Total
	4.297	1.535	0.069	4.563
CHELPG
AIM
ESP

	x	y	z
x	9.757	0.630	-0.016
y	0.630	6.645	0.010
z	-0.016	0.010	3.894

<r²>	109.096
(<r²>)^1/2	10.445

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)