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	hartrees
Energy at 0K	-529.450454
Energy at 298.15K
HF Energy	-529.450454
Nuclear repulsion energy	153.522812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3499	43.86
2	A	3536	3376	62.61
3	A	3217	3071	0.42
4	A	3127	2985	8.52
5	A	3066	2927	9.35
6	A	1696	1619	146.99
7	A	1555	1484	14.67
8	A	1543	1473	12.33
9	A	1453	1387	46.09
10	A	1440	1375	186.40
11	A	1356	1294	68.38
12	A	1082	1033	5.89
13	A	1060	1012	7.47
14	A	994	949	20.57
15	A	716	683	174.43
16	A	710	678	15.42
17	A	565	539	96.35
18	A	511	488	34.03
19	A	428	408	2.12
20	A	374	357	2.30
21	A	38	36	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.304	0.064	-0.007
S2	-1.388	-0.108	0.000
C3	1.235	-1.121	-0.000
N4	0.902	1.264	-0.000
H5	0.669	-2.035	-0.170
H6	2.005	-1.018	-0.775
H7	1.735	-1.191	0.974
H8	1.911	1.361	-0.001
H9	0.329	2.101	0.013

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7007	1.5076	1.3402	2.1366	2.1569	2.1413	2.0643	2.0364
S2	1.7007		2.8120	2.6689	2.8232	3.5969	3.4455	3.6106	2.7968
C3	1.5076	2.8120		2.4088	1.0879	1.0966	1.0973	2.5725	3.3473
N4	1.3402	2.6689	2.4088		3.3113	2.6506	2.7694	1.0139	1.0141
H5	2.1366	2.8232	1.0879	3.3113		1.7843	1.7770	3.6193	4.1532
H6	2.1569	3.5969	1.0966	2.6506	1.7843		1.7779	2.5032	3.6272
H7	2.1413	3.4455	1.0973	2.7694	1.7770	1.7779		2.7371	3.7060
H8	2.0643	3.6106	2.5725	1.0139	3.6193	2.5032	2.7371		1.7469
H9	2.0364	2.7968	3.3473	1.0141	4.1532	3.6272	3.7060	1.7469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.753	C1	C3	H6	110.849
C1	C3	H7	109.567	C1	N4	H8	121.931
C1	N4	H9	119.112	S2	C1	C3	122.317
S2	C1	N4	122.276	C3	C1	N4	115.400
H5	C3	H6	109.533	H5	C3	H7	108.828
H6	C3	H7	108.271	H8	N4	H9	118.956

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/3-21G

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	-0.083
2	S	0.009
3	C	-0.674
4	N	-0.726
5	H	0.275
6	H	0.235
7	H	0.252
8	H	0.347
9	H	0.367

	x	y	z	Total
	5.071	1.647	0.063	5.333
CHELPG
AIM
ESP

	x	y	z
x	9.150	0.734	-0.011
y	0.734	5.474	-0.007
z	-0.011	-0.007	3.126

<r²>	110.021
(<r²>)^1/2	10.489

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)