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	hartrees
Energy at 0K	-532.007971
Energy at 298.15K
HF Energy	-532.007971
Nuclear repulsion energy	153.513538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3751	44.57
2	A	3614	3614	79.89
3	A	3212	3212	1.42
4	A	3147	3147	12.61
5	A	3075	3075	11.33
6	A	1706	1706	194.74
7	A	1541	1541	15.63
8	A	1519	1519	17.61
9	A	1460	1460	145.73
10	A	1458	1458	104.16
11	A	1379	1379	91.23
12	A	1088	1088	6.26
13	A	1057	1057	4.83
14	A	1013	1013	33.49
15	A	755	755	255.14
16	A	729	729	17.14
17	A	568	568	65.09
18	A	506	506	27.91
19	A	443	443	1.92
20	A	379	379	2.36
21	A	30	30	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.305	0.063	-0.013
S2	-1.387	-0.105	0.000
C3	1.232	-1.123	-0.000
N4	0.907	1.265	0.001
H5	0.775	-1.954	-0.535
H6	2.203	-0.892	-0.449
H7	1.395	-1.441	1.035
H8	1.911	1.362	-0.010
H9	0.340	2.100	0.025

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7007	1.5052	1.3440	2.1357	2.1692	2.1326	2.0655	2.0377
S2	1.7007		2.8100	2.6718	2.8948	3.7031	3.2549	3.6098	2.8011
C3	1.5052	2.8100		2.4098	1.0885	1.0947	1.0951	2.5762	3.3442
N4	1.3440	2.6718	2.4098		3.2658	2.5567	2.9375	1.0090	1.0096
H5	2.1357	2.8948	1.0885	3.2658		1.7818	1.7636	3.5444	4.1155
H6	2.1692	3.7031	1.0947	2.5567	1.7818		1.7770	2.3153	3.5566
H7	2.1326	3.2549	1.0951	2.9375	1.7636	1.7770		3.0359	3.8306
H8	2.0655	3.6098	2.5762	1.0090	3.5444	2.3153	3.0359		1.7359
H9	2.0377	2.8011	3.3442	1.0096	4.1155	3.5566	3.8306	1.7359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.809	C1	C3	H6	112.133
C1	C3	H7	109.176	C1	N4	H8	122.116
C1	N4	H9	119.261	S2	C1	C3	122.329
S2	C1	N4	122.252	C3	C1	N4	115.395
H5	C3	H6	109.403	H5	C3	H7	107.728
H6	C3	H7	108.483	H8	N4	H9	118.623

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: M06-2X/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	-0.032
2	S	-0.082
3	C	-0.484
4	N	-0.705
5	H	0.212
6	H	0.155
7	H	0.205
8	H	0.356
9	H	0.375

	x	y	z	Total
	5.008	1.489	0.095	5.225
CHELPG
AIM
ESP

	x	y	z
x	9.617	0.899	-0.020
y	0.899	5.970	-0.018
z	-0.020	-0.018	3.500

<r²>	110.266
(<r²>)^1/2	10.501

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)