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	hartrees
Energy at 0K	-532.159798
Energy at 298.15K
HF Energy	-532.159798
Nuclear repulsion energy	154.283136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3587	27.70
2	A	3504	3453	25.42
3	A	3110	3065	4.31
4	A	3041	2997	17.26
5	A	2980	2937	26.15
6	A	1609	1586	145.32
7	A	1468	1447	10.50
8	A	1450	1429	12.02
9	A	1375	1355	20.71
10	A	1351	1332	204.42
11	A	1295	1277	51.96
12	A	1020	1006	1.41
13	A	997	982	13.54
14	A	962	948	22.00
15	A	721	711	5.53
16	A	614	606	8.31
17	A	487	480	11.02
18	A	426	420	1.28
19	A	371	366	2.23
20	A	317	313	163.67
21	A	55	54	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	0.061	-0.014
S2	-1.371	-0.115	0.001
C3	1.237	-1.113	-0.001
N4	0.883	1.274	-0.000
H5	0.784	-1.964	-0.510
H6	2.200	-0.876	-0.471
H7	1.429	-1.408	1.039
H8	1.888	1.377	-0.008
H9	0.307	2.103	0.030

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6663	1.5116	1.3519	2.1439	2.1796	2.1382	2.0732	2.0427
S2	1.6663		2.7929	2.6476	2.8853	3.6815	3.2537	3.5842	2.7814
C3	1.5116	2.7929		2.4134	1.0903	1.0976	1.0974	2.5743	3.3486
N4	1.3519	2.6476	2.4134		3.2796	2.5648	2.9270	1.0099	1.0104
H5	2.1439	2.8853	1.0903	3.2796		1.7863	1.7675	3.5549	4.1309
H6	2.1796	3.6815	1.0976	2.5648	1.7863		1.7775	2.3217	3.5652
H7	2.1382	3.2537	1.0974	2.9270	1.7675	1.7775		3.0104	3.8212
H8	2.0732	3.5842	2.5743	1.0099	3.5549	2.3217	3.0104		1.7400
H9	2.0427	2.7814	3.3486	1.0104	4.1309	3.5652	3.8212	1.7400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.915	C1	C3	H6	112.341
C1	C3	H7	109.049	C1	N4	H8	122.091
C1	N4	H9	118.994	S2	C1	C3	122.936
S2	C1	N4	122.273	C3	C1	N4	114.766
H5	C3	H6	109.466	H5	C3	H7	107.790
H6	C3	H7	108.158	H8	N4	H9	118.910

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B97D3/TZVP

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	-0.025
2	S	-0.239
3	C	-0.316
4	N	-0.292
5	H	0.148
6	H	0.100
7	H	0.148
8	H	0.230
9	H	0.244

	x	y	z	Total
	4.293	1.418	0.100	4.522
CHELPG
AIM
ESP

	x	y	z
x	10.699	0.747	-0.010
y	0.747	7.600	-0.015
z	-0.010	-0.015	4.938

<r²>	109.294
(<r²>)^1/2	10.454

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)