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	hartrees
Energy at 0K	-34.374437
Energy at 298.15K
HF Energy	-34.374437
Nuclear repulsion energy	62.939622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3762	43.24
2	A	3623	3623	61.02
3	A	3189	3189	10.02
4	A	3163	3163	26.46
5	A	3085	3085	33.61
6	A	1655	1655	195.81
7	A	1510	1510	10.19
8	A	1485	1485	11.63
9	A	1431	1431	32.06
10	A	1393	1393	251.15
11	A	1331	1331	69.82
12	A	1048	1048	1.28
13	A	1011	1011	13.04
14	A	978	978	26.38
15	A	744	744	9.72
16	A	633	633	21.35
17	A	506	506	11.17
18	A	432	432	1.44
19	A	363	363	1.72
20	A	303	303	235.89
21	A	116	116	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	0.066	-0.007
S2	-1.375	-0.115	0.000
C3	1.244	-1.127	-0.000
N4	0.888	1.287	-0.000
H5	0.930	-1.844	-0.770
H6	2.294	-0.837	-0.174
H7	1.168	-1.630	0.975
H8	1.897	1.393	-0.005
H9	0.305	2.119	0.015

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6737	1.5286	1.3602	2.1547	2.2059	2.1486	2.0850	2.0524
S2	1.6737		2.8078	2.6630	2.9826	3.7437	3.1167	3.6034	2.7958
C3	1.5286	2.8078		2.4398	1.0978	1.1030	1.1003	2.6025	3.3783
N4	1.3602	2.6630	2.4398		3.2245	2.5529	3.0886	1.0144	1.0156
H5	2.1547	2.9826	1.0978	3.2245		1.7970	1.7740	3.4634	4.0874
H6	2.2059	3.7437	1.1030	2.5529	1.7970		1.7936	2.2707	3.5672
H7	2.1486	3.1167	1.1003	3.0886	1.7740	1.7936		3.2600	3.9648
H8	2.0850	3.6034	2.6025	1.0144	3.4634	2.2707	3.2600		1.7498
H9	2.0524	2.7958	3.3783	1.0156	4.0874	3.5672	3.9648	1.7498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.156	C1	C3	H6	112.914
C1	C3	H7	108.534	C1	N4	H8	122.134
C1	N4	H9	118.796	S2	C1	C3	122.456
S2	C1	N4	122.406	C3	C1	N4	115.132
H5	C3	H6	109.482	H5	C3	H7	107.625
H6	C3	H7	108.990	H8	N4	H9	119.070

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: wB97X-D/CEP-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	-0.109
2	S	-0.459
3	C	-0.250
4	N	-0.368
5	H	0.187
6	H	0.121
7	H	0.175
8	H	0.337
9	H	0.366

	x	y	z	Total
	4.702	1.483	0.040	4.931
CHELPG
AIM
ESP

	x	y	z
x	9.825	0.903	0.006
y	0.903	6.343	-0.036
z	0.006	-0.036	3.704

<r²>	79.819
(<r²>)^1/2	8.934

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)