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	hartrees
Energy at 0K	-531.850272
Energy at 298.15K
HF Energy	-531.668918
Nuclear repulsion energy	154.611234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3536	39.96
2	A	3595	3412	61.94
3	A	3217	3054	2.44
4	A	3145	2985	14.08
5	A	3080	2924	16.77
6	A	1680	1595	165.36
7	A	1539	1461	9.56
8	A	1526	1449	9.65
9	A	1449	1375	27.99
10	A	1425	1352	223.29
11	A	1353	1284	46.02
12	A	1068	1013	1.74
13	A	1041	988	16.24
14	A	1009	958	16.68
15	A	744	706	6.91
16	A	633	600	14.57
17	A	506	480	6.59
18	A	435	413	1.21
19	A	380	361	2.32
20	A	280	266	218.36
21	A	52	50	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.060	-0.014
S2	-1.369	-0.116	0.001
C3	1.240	-1.108	0.000
N4	0.880	1.269	-0.001
H5	0.757	-1.992	-0.410
H6	2.149	-0.893	-0.572
H7	1.531	-1.325	1.033
H8	1.884	1.370	-0.006
H9	0.310	2.102	0.030

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6593	1.5117	1.3490	2.1436	2.1705	2.1403	2.0709	2.0426
S2	1.6593		2.7915	2.6415	2.8650	3.6481	3.3078	3.5772	2.7826
C3	1.5117	2.7915		2.4035	1.0878	1.0951	1.0949	2.5603	3.3421
N4	1.3490	2.6415	2.4035		3.2884	2.5708	2.8674	1.0096	1.0102
H5	2.1436	2.8650	1.0878	3.2884		1.7806	1.7679	3.5689	4.1418
H6	2.1705	3.6481	1.0951	2.5708	1.7806		1.7731	2.3477	3.5658
H7	2.1403	3.3078	1.0949	2.8674	1.7679	1.7731		2.9106	3.7744
H8	2.0709	3.5772	2.5603	1.0096	3.5689	2.3477	2.9106		1.7366
H9	2.0426	2.7826	3.3421	1.0102	4.1418	3.5658	3.7744	1.7366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.031	C1	C3	H6	111.742
C1	C3	H7	109.346	C1	N4	H8	122.153
C1	N4	H9	119.251	S2	C1	C3	123.291
S2	C1	N4	122.485	C3	C1	N4	114.197
H5	C3	H6	109.321	H5	C3	H7	108.186
H6	C3	H7	108.128	H8	N4	H9	118.590

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B2PLYP/6-31G*

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	0.177
2	S	-0.247
3	C	-0.515
4	N	-0.703
5	H	0.208
6	H	0.159
7	H	0.193
8	H	0.356
9	H	0.373

	x	y	z	Total
	4.494	1.515	0.092	4.744
CHELPG
AIM
ESP

	x	y	z
x	9.601	0.841	-0.023
y	0.841	6.274	-0.007
z	-0.023	-0.007	3.806

<r²>	108.828
(<r²>)^1/2	10.432

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)