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	hartrees
Energy at 0K	-532.218096
Energy at 298.15K
HF Energy	-532.218096
Nuclear repulsion energy	155.923820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3734	41.15
2	A	3600	3600	48.57
3	A	3197	3197	1.51
4	A	3112	3112	7.66
5	A	3052	3052	16.12
6	A	1639	1639	183.96
7	A	1485	1485	10.61
8	A	1479	1479	19.78
9	A	1412	1412	142.21
10	A	1388	1388	124.83
11	A	1337	1337	40.62
12	A	1032	1032	2.31
13	A	1018	1018	22.64
14	A	996	996	8.32
15	A	749	749	7.73
16	A	623	623	5.64
17	A	517	517	3.06
18	A	418	418	1.12
19	A	371	371	2.53
20	A	357	357	157.76
21	A	48	48	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.059	-0.006
S2	-1.357	-0.116	0.000
C3	1.228	-1.099	-0.001
N4	0.869	1.260	0.000
H5	0.691	-2.023	-0.168
H6	1.993	-0.980	-0.768
H7	1.731	-1.155	0.965
H8	1.867	1.359	-0.008
H9	0.298	2.084	0.014

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6446	1.4976	1.3383	2.1284	2.1444	2.1279	2.0522	2.0257
S2	1.6446		2.7652	2.6170	2.8025	3.5434	3.3978	3.5449	2.7536
C3	1.4976	2.7652		2.3864	1.0816	1.0902	1.0903	2.5397	3.3168
N4	1.3383	2.6170	2.3864		3.2920	2.6208	2.7399	1.0026	1.0030
H5	2.1284	2.8025	1.0816	3.2920		1.7735	1.7660	3.5839	4.1301
H6	2.1444	3.5434	1.0902	2.6208	1.7735		1.7614	2.4619	3.5878
H7	2.1279	3.3978	1.0903	2.7399	1.7660	1.7614		2.6991	3.6679
H8	2.0522	3.5449	2.5397	1.0026	3.5839	2.4619	2.6991		1.7286
H9	2.0257	2.7536	3.3168	1.0030	4.1301	3.5878	3.6679	1.7286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.176	C1	C3	H6	110.938
C1	C3	H7	109.610	C1	N4	H8	121.835
C1	N4	H9	119.110	S2	C1	C3	123.215
S2	C1	N4	122.307	C3	C1	N4	114.473
H5	C3	H6	109.500	H5	C3	H7	108.799
H6	C3	H7	107.759	H8	N4	H9	119.055

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B1B95/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	0.116
2	S	-0.919
3	C	-0.725
4	N	-0.212
5	H	0.515
6	H	0.356
7	H	0.418
8	H	0.132
9	H	0.319

	x	y	z	Total
	4.308	1.348	0.027	4.514
CHELPG
AIM
ESP

	x	y	z
x	11.242	0.530	0.009
y	0.530	8.959	-0.013
z	0.009	-0.013	6.453

<r²>	107.448
(<r²>)^1/2	10.366

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)