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	hartrees
Energy at 0K	-531.871054
Energy at 298.15K
HF Energy	-531.680755
Nuclear repulsion energy	154.717703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3763	41.59
2	A	3620	3620	61.71
3	A	3224	3224	2.45
4	A	3150	3150	13.73
5	A	3081	3081	16.52
6	A	1668	1668	169.99
7	A	1527	1527	9.65
8	A	1514	1514	11.19
9	A	1436	1436	43.75
10	A	1417	1417	200.77
11	A	1346	1346	43.82
12	A	1058	1058	1.74
13	A	1035	1035	16.56
14	A	1005	1005	14.80
15	A	743	743	6.75
16	A	630	630	14.65
17	A	506	506	6.23
18	A	434	434	1.13
19	A	380	380	2.37
20	A	301	301	202.97
21	A	52	52	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.060	-0.013
S2	-1.369	-0.116	0.001
C3	1.239	-1.107	0.000
N4	0.880	1.268	0.000
H5	0.746	-1.999	-0.375
H6	2.128	-0.903	-0.603
H7	1.562	-1.299	1.027
H8	1.882	1.366	-0.009
H9	0.310	2.098	0.028

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6588	1.5110	1.3486	2.1418	2.1661	2.1381	2.0666	2.0383
S2	1.6588		2.7906	2.6411	2.8568	3.6356	3.3231	3.5732	2.7788
C3	1.5110	2.7906		2.4020	1.0857	1.0932	1.0931	2.5551	3.3372
N4	1.3486	2.6411	2.4020		3.2908	2.5760	2.8472	1.0067	1.0074
H5	2.1418	2.8568	1.0857	3.2908		1.7782	1.7663	3.5699	4.1394
H6	2.1661	3.6356	1.0932	2.5760	1.7782		1.7699	2.3585	3.5654
H7	2.1381	3.3231	1.0931	2.8472	1.7663	1.7699		2.8766	3.7552
H8	2.0666	3.5732	2.5551	1.0067	3.5699	2.3585	2.8766		1.7347
H9	2.0383	2.7788	3.3372	1.0074	4.1394	3.5654	3.7552	1.7347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.057	C1	C3	H6	111.556
C1	C3	H7	109.335	C1	N4	H8	121.993
C1	N4	H9	119.086	S2	C1	C3	123.308
S2	C1	N4	122.511	C3	C1	N4	114.157
H5	C3	H6	109.391	H5	C3	H7	108.321
H6	C3	H7	108.103	H8	N4	H9	118.919

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B2PLYP/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	0.150
2	S	-0.242
3	C	-0.367
4	N	-0.555
5	H	0.162
6	H	0.115
7	H	0.149
8	H	0.285
9	H	0.303

	x	y	z	Total
	4.458	1.494	0.081	4.703
CHELPG
AIM
ESP

	x	y	z
x	9.658	0.827	-0.022
y	0.827	6.317	-0.006
z	-0.022	-0.006	3.851

<r²>	108.716
(<r²>)^1/2	10.427

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)