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	hartrees
Energy at 0K	-532.179315
Energy at 298.15K
HF Energy	-532.179315
Nuclear repulsion energy	154.469601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3717	3572	36.03
2	A	3579	3439	46.70
3	A	3173	3049	3.22
4	A	3110	2988	15.30
5	A	3045	2926	18.54
6	A	1649	1584	173.05
7	A	1509	1449	11.46
8	A	1486	1428	10.99
9	A	1415	1360	35.97
10	A	1401	1346	183.03
11	A	1330	1278	58.45
12	A	1045	1004	1.85
13	A	1022	982	9.19
14	A	987	948	24.93
15	A	739	710	8.11
16	A	636	611	17.75
17	A	504	484	5.57
18	A	436	419	1.68
19	A	375	361	3.04
20	A	340	326	192.76
21	A	60	58	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.063	-0.013
S2	-1.369	-0.118	0.001
C3	1.242	-1.108	-0.001
N4	0.877	1.274	-0.000
H5	0.815	-1.944	-0.553
H6	2.220	-0.854	-0.426
H7	1.394	-1.437	1.033
H8	1.880	1.380	-0.007
H9	0.299	2.101	0.028

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6640	1.5130	1.3473	2.1450	2.1807	2.1395	2.0687	2.0385
S2	1.6640		2.7928	2.6424	2.8997	3.6883	3.2317	3.5783	2.7771
C3	1.5130	2.7928		2.4096	1.0894	1.0959	1.0956	2.5688	3.3452
N4	1.3473	2.6424	2.4096		3.2651	2.5515	2.9467	1.0090	1.0096
H5	2.1450	2.8997	1.0894	3.2651		1.7829	1.7639	3.5331	4.1190
H6	2.1807	3.6883	1.0959	2.5515	1.7829		1.7751	2.2982	3.5534
H7	2.1395	3.2317	1.0956	2.9467	1.7639	1.7751		3.0421	3.8378
H8	2.0687	3.5783	2.5688	1.0090	3.5331	2.2982	3.0421		1.7378
H9	2.0385	2.7771	3.3452	1.0096	4.1190	3.5534	3.8378	1.7378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.952	C1	C3	H6	112.424
C1	C3	H7	109.156	C1	N4	H8	122.127
C1	N4	H9	119.042	S2	C1	C3	122.985
S2	C1	N4	122.326	C3	C1	N4	114.666
H5	C3	H6	109.340	H5	C3	H7	107.655
H6	C3	H7	108.183	H8	N4	H9	118.827

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/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	0.167
2	S	-0.260
3	C	-0.360
4	N	-0.536
5	H	0.160
6	H	0.105
7	H	0.153
8	H	0.276
9	H	0.295

	x	y	z	Total
	4.559	1.501	0.091	4.801
CHELPG
AIM
ESP

	x	y	z
x	9.607	0.772	-0.023
y	0.772	6.466	-0.008
z	-0.023	-0.008	3.871

<r²>	108.871
(<r²>)^1/2	10.434

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)