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	hartrees
Energy at 0K	-532.263185
Energy at 298.15K
HF Energy	-532.263185
Nuclear repulsion energy	155.026050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3571	37.62
2	A	3562	3446	42.36
3	A	3162	3059	1.57
4	A	3068	2969	8.55
5	A	3020	2922	18.98
6	A	1639	1585	152.60
7	A	1488	1439	8.07
8	A	1481	1433	10.02
9	A	1403	1357	39.35
10	A	1376	1331	239.58
11	A	1322	1279	42.60
12	A	1037	1003	0.24
13	A	1021	988	23.77
14	A	987	955	16.91
15	A	730	706	8.06
16	A	613	593	5.98
17	A	516	500	3.70
18	A	426	412	1.23
19	A	377	365	2.01
20	A	341	330	156.71
21	A	13	12	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.059	-0.000
S2	-1.366	-0.119	0.000
C3	1.239	-1.104	-0.000
N4	0.872	1.267	0.000
H5	0.695	-2.041	-0.002
H6	1.884	-1.064	-0.881
H7	1.881	-1.066	0.884
H8	1.873	1.369	-0.000
H9	0.301	2.096	0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6557	1.5069	1.3456	2.1408	2.1471	2.1469	2.0622	2.0365
S2	1.6557		2.7845	2.6328	2.8182	3.4976	3.4956	3.5643	2.7719
C3	1.5069	2.7845		2.3993	1.0836	1.0930	1.0930	2.5529	3.3338
N4	1.3456	2.6328	2.3993		3.3133	2.6897	2.6913	1.0057	1.0059
H5	2.1408	2.8182	1.0836	3.3133		1.7725	1.7724	3.6079	4.1553
H6	2.1471	3.4976	1.0930	2.6897	1.7725		1.7645	2.5875	3.6419
H7	2.1469	3.4956	1.0930	2.6913	1.7724	1.7645		2.5907	3.6430
H8	2.0622	3.5643	2.5529	1.0057	3.6079	2.5875	2.5907		1.7314
H9	2.0365	2.7719	3.3338	1.0059	4.1553	3.6419	3.6430	1.7314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.394	C1	C3	H6	110.332
C1	C3	H7	110.316	C1	N4	H8	121.910
C1	N4	H9	119.305	S2	C1	C3	123.322
S2	C1	N4	122.279	C3	C1	N4	114.400
H5	C3	H6	109.049	H5	C3	H7	109.041
H6	C3	H7	107.648	H8	N4	H9	118.785

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYPultrafine/aug-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	0.281
2	S	-0.367
3	C	-0.522
4	N	-0.180
5	H	0.245
6	H	0.215
7	H	0.215
8	H	0.058
9	H	0.054

	x	y	z	Total
	4.306	1.343	0.000	4.511
CHELPG
AIM
ESP

	x	y	z
x	11.515	0.551	0.000
y	0.551	9.141	-0.000
z	0.000	-0.000	6.559

<r²>	108.815
(<r²>)^1/2	10.431

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)