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	hartrees
Energy at 0K	-144.026654
Energy at 298.15K
HF Energy	-144.026654
Nuclear repulsion energy	100.901764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3790	35.79
2	A	3640	3640	60.31
3	A	3205	3205	8.37
4	A	3177	3177	23.14
5	A	3080	3080	22.96
6	A	1699	1699	181.20
7	A	1542	1542	6.89
8	A	1510	1510	18.46
9	A	1462	1462	38.30
10	A	1441	1441	236.41
11	A	1369	1369	78.81
12	A	1087	1087	4.93
13	A	1054	1054	5.13
14	A	1002	1002	28.38
15	A	726	726	184.30
16	A	724	724	47.33
17	A	553	553	80.83
18	A	513	513	35.56
19	A	442	442	2.17
20	A	371	371	2.23
21	A	97	97	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.063	-0.006
S2	-1.391	-0.103	0.000
C3	1.234	-1.133	-0.000
N4	0.914	1.277	0.001
H5	0.922	-1.839	-0.772
H6	2.283	-0.862	-0.165
H7	1.149	-1.646	0.963
H8	1.919	1.371	-0.005
H9	0.346	2.112	0.011

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7060	1.5138	1.3573	2.1412	2.1877	2.1375	2.0760	2.0496
S2	1.7060		2.8203	2.6868	2.9938	3.7553	3.1240	3.6235	2.8154
C3	1.5138	2.8203		2.4313	1.0915	1.0957	1.0941	2.5964	3.3649
N4	1.3573	2.6868	2.4313		3.2108	2.5448	3.0857	1.0092	1.0103
H5	2.1412	2.9938	1.0915	3.2108		1.7820	1.7600	3.4482	4.0696
H6	2.1877	3.7553	1.0957	2.5448	1.7820		1.7806	2.2683	3.5536
H7	2.1375	3.1240	1.0941	3.0857	1.7600	1.7806		3.2603	3.9589
H8	2.0760	3.6235	2.5964	1.0092	3.4482	2.2683	3.2603		1.7387
H9	2.0496	2.8154	3.3649	1.0103	4.0696	3.5536	3.9589	1.7387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.473	C1	C3	H6	112.960
C1	C3	H7	109.036	C1	N4	H8	121.943
C1	N4	H9	119.205	S2	C1	C3	122.189
S2	C1	N4	122.174	C3	C1	N4	115.632
H5	C3	H6	109.121	H5	C3	H7	107.277
H6	C3	H7	108.812	H8	N4	H9	118.852

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: wB97X-D/LANL2DZ

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	-0.118
2	S	-0.073
3	C	-0.632
4	N	-0.582
5	H	0.260
6	H	0.190
7	H	0.255
8	H	0.339
9	H	0.361

	x	y	z	Total
	4.960	1.473	0.041	5.174
CHELPG
AIM
ESP

	x	y	z
x	9.443	0.986	0.007
y	0.986	5.624	-0.019
z	0.007	-0.019	3.304

<r²>	91.116
(<r²>)^1/2	9.545

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)