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	hartrees
Energy at 0K	-529.370837
Energy at 298.15K
HF Energy	-529.370837
Nuclear repulsion energy	153.397875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3510	51.47
2	A	3534	3388	87.57
3	A	3205	3073	0.21
4	A	3144	3014	5.87
5	A	3085	2957	5.75
6	A	1693	1623	160.31
7	A	1561	1497	14.10
8	A	1545	1481	10.37
9	A	1459	1398	28.80
10	A	1442	1382	237.94
11	A	1354	1298	66.31
12	A	1086	1041	6.27
13	A	1068	1024	11.03
14	A	991	950	26.81
15	A	717	688	213.49
16	A	709	679	15.47
17	A	575	551	72.03
18	A	505	484	31.04
19	A	432	414	2.10
20	A	375	360	2.36
21	A	144	138	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.301	0.065	-0.009
S2	-1.388	-0.108	0.000
C3	1.238	-1.123	-0.000
N4	0.902	1.265	0.001
H5	0.681	-2.031	-0.221
H6	2.038	-0.993	-0.737
H7	1.693	-1.218	0.994
H8	1.914	1.361	-0.005
H9	0.331	2.106	0.016

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6983	1.5135	1.3418	2.1412	2.1606	2.1424	2.0686	2.0414
S2	1.6983		2.8156	2.6706	2.8333	3.6151	3.4219	3.6142	2.8035
C3	1.5135	2.8156		2.4117	1.0881	1.0960	1.0968	2.5742	3.3547
N4	1.3418	2.6706	2.4117		3.3111	2.6331	2.7887	1.0164	1.0173
H5	2.1412	2.8333	1.0881	3.3111		1.7855	1.7779	3.6156	4.1592
H6	2.1606	3.6151	1.0960	2.6331	1.7855		1.7796	2.4680	3.6179
H7	2.1424	3.4219	1.0968	2.7887	1.7779	1.7796		2.7743	3.7234
H8	2.0686	3.6142	2.5742	1.0164	3.6156	2.4680	2.7743		1.7504
H9	2.0414	2.8035	3.3547	1.0173	4.1592	3.6179	3.7234	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.694	C1	C3	H6	110.760
C1	C3	H7	109.274	C1	N4	H8	122.013
C1	N4	H9	119.201	S2	C1	C3	122.374
S2	C1	N4	122.480	C3	C1	N4	115.133
H5	C3	H6	109.668	H5	C3	H7	108.914
H6	C3	H7	108.496	H8	N4	H9	118.786

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: M06-2X/3-21G

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	-0.097
2	S	0.009
3	C	-0.608
4	N	-0.715
5	H	0.257
6	H	0.215
7	H	0.237
8	H	0.340
9	H	0.361

	x	y	z	Total
	5.041	1.613	0.068	5.293
CHELPG
AIM
ESP

	x	y	z
x	9.175	0.810	-0.016
y	0.810	5.451	-0.007
z	-0.016	-0.007	3.097

<r²>	110.321
(<r²>)^1/2	10.503

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)