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	hartrees
Energy at 0K	-531.942128
Energy at 298.15K
HF Energy	-531.942128
Nuclear repulsion energy	155.643493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3732	42.43
2	A	3598	3598	48.94
3	A	3187	3187	1.10
4	A	3104	3104	6.69
5	A	3042	3042	14.93
6	A	1638	1638	182.78
7	A	1479	1479	11.93
8	A	1473	1473	23.25
9	A	1412	1412	143.39
10	A	1385	1385	118.32
11	A	1337	1337	40.50
12	A	1031	1031	2.85
13	A	1019	1019	20.99
14	A	997	997	8.84
15	A	750	750	7.78
16	A	623	623	5.41
17	A	519	519	3.55
18	A	425	425	1.22
19	A	376	376	2.33
20	A	350	350	158.85
21	A	48	48	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.059	-0.007
S2	-1.359	-0.117	0.000
C3	1.231	-1.100	-0.001
N4	0.870	1.262	-0.001
H5	0.694	-2.027	-0.178
H6	2.006	-0.976	-0.762
H7	1.725	-1.163	0.973
H8	1.870	1.361	-0.002
H9	0.296	2.087	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6481	1.4997	1.3399	2.1335	2.1499	2.1313	2.0550	2.0284
S2	1.6481		2.7699	2.6211	2.8094	3.5554	3.3987	3.5510	2.7569
C3	1.4997	2.7699		2.3898	1.0851	1.0936	1.0939	2.5428	3.3218
N4	1.3399	2.6211	2.3898		3.2982	2.6226	2.7496	1.0048	1.0052
H5	2.1335	2.8094	1.0851	3.2982		1.7793	1.7705	3.5901	4.1379
H6	2.1499	3.5554	1.0936	2.6226	1.7793		1.7674	2.4612	3.5939
H7	2.1313	3.3987	1.0939	2.7496	1.7705	1.7674		2.7090	3.6762
H8	2.0550	3.5510	2.5428	1.0048	3.5901	2.4612	2.7090		1.7332
H9	2.0284	2.7569	3.3218	1.0052	4.1379	3.5939	3.6762	1.7332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.232	C1	C3	H6	111.030
C1	C3	H7	109.532	C1	N4	H8	121.778
C1	N4	H9	119.064	S2	C1	C3	123.212
S2	C1	N4	122.280	C3	C1	N4	114.504
H5	C3	H6	109.507	H5	C3	H7	108.682
H6	C3	H7	107.794	H8	N4	H9	119.151

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBE1PBE/daug-cc-pVTZ

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	0.080
2	S	-1.182
3	C	0.038
4	N	-0.122
5	H	0.394
6	H	0.235
7	H	0.271
8	H	0.005
9	H	0.281

	x	y	z	Total
	4.364	1.358	0.048	4.571
CHELPG
AIM
ESP

	x	y	z
x	11.284	0.527	0.009
y	0.527	9.011	-0.014
z	0.009	-0.014	6.494

<r²>	107.816
(<r²>)^1/2	10.383

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)