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	hartrees
Energy at 0K	-529.271807
Energy at 298.15K
HF Energy	-529.271807
Nuclear repulsion energy	154.688781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3518	40.01
2	A	3533	3391	58.41
3	A	3213	3083	0.53
4	A	3124	2998	7.76
5	A	3061	2938	9.36
6	A	1688	1620	144.51
7	A	1550	1488	14.35
8	A	1540	1478	15.09
9	A	1444	1386	44.57
10	A	1427	1370	233.59
11	A	1352	1297	45.87
12	A	1078	1034	5.32
13	A	1055	1012	11.81
14	A	1005	965	17.38
15	A	739	709	6.08
16	A	698	670	154.25
17	A	547	525	112.61
18	A	516	495	40.21
19	A	431	413	1.26
20	A	385	369	1.83
21	A	47	45	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.063	-0.000
S2	-1.367	-0.112	-0.000
C3	1.230	-1.116	-0.000
N4	0.887	1.266	0.000
H5	0.663	-2.046	-0.000
H6	1.872	-1.083	-0.890
H7	1.872	-1.083	0.891
H8	1.897	1.354	-0.000
H9	0.318	2.106	0.000

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6533	1.5162	1.3483	2.1445	2.1563	2.1563	2.0717	2.0433
S2	1.6533		2.7844	2.6414	2.8044	3.4968	3.4964	3.5784	2.7854
C3	1.5162	2.7844		2.4064	1.0891	1.0981	1.0981	2.5590	3.3487
N4	1.3483	2.6414	2.4064		3.3195	2.6978	2.6981	1.0143	1.0147
H5	2.1445	2.8044	1.0891	3.3195		1.7837	1.7836	3.6175	4.1666
H6	2.1563	3.4968	1.0981	2.6978	1.7837		1.7806	2.5945	3.6572
H7	2.1563	3.4964	1.0981	2.6981	1.7836	1.7806		2.5952	3.6574
H8	2.0717	3.5784	2.5590	1.0143	3.6175	2.5945	2.5952		1.7488
H9	2.0433	2.7854	3.3487	1.0147	4.1666	3.6572	3.6574	1.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.715	C1	C3	H6	110.115
C1	C3	H7	110.110	C1	N4	H8	121.902
C1	N4	H9	119.025	S2	C1	C3	122.864
S2	C1	N4	122.963	C3	C1	N4	114.173
H5	C3	H6	109.271	H5	C3	H7	109.266
H6	C3	H7	108.337	H8	N4	H9	119.073

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBE1PBE/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	0.117
2	S	-0.138
3	C	-0.692
4	N	-0.751
5	H	0.273
6	H	0.242
7	H	0.242
8	H	0.344
9	H	0.363

	x	y	z	Total
	4.633	1.580	-0.000	4.895
CHELPG
AIM
ESP

	x	y	z
x	9.101	0.717	0.000
y	0.717	5.722	0.000
z	0.000	0.000	3.355

<r²>	108.463
(<r²>)^1/2	10.415

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)