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	hartrees
Energy at 0K	-492.910807
Energy at 298.15K	-492.914547
HF Energy	-492.910807
Nuclear repulsion energy	94.353185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3557	42.05
2	A'	3552	3429	48.22
3	A'	3095	2988	27.23
4	A'	1643	1586	176.29
5	A'	1461	1411	165.39
6	A'	1312	1267	142.13
7	A'	1146	1106	21.45
8	A'	876	846	16.61
9	A'	434	419	1.79
10	A"	957	923	30.85
11	A"	627	605	7.40
12	A"	391	378	200.38

Atom	x (Å)	y (Å)
C1	0.000	0.641
S2	-0.776	-0.814
N3	1.328	0.830
H4	-0.558	1.578
H5	1.944	0.030
H6	1.731	1.753

	C1	S2	N3	H4	H5	H6
C1		1.6487	1.3410	1.0903	2.0374	2.0572
S2	1.6487		2.6692	2.4015	2.8473	3.5875
N3	1.3410	2.6692		2.0286	1.0092	1.0073
H4	1.0903	2.4015	2.0286		2.9416	2.2956
H5	2.0374	2.8473	1.0092	2.9416		1.7355
H6	2.0572	3.5875	1.0073	2.2956	1.7355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.533	C1	N3	H6	121.688
S2	C1	N3	126.147	S2	C1	H4	121.159
H5	N3	H6	118.779

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B3LYP/TZVP

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	-0.082
2	S	-0.204
3	N	-0.322
4	H	0.127
5	H	0.242
6	H	0.239

	x	y	z	Total
	3.220	3.096	0.000	4.467
CHELPG
AIM
ESP

	x	y	z
x	6.780	2.238	0.000
y	2.238	7.220	0.000
z	0.000	0.000	3.271

<r²>	67.696
(<r²>)^1/2	8.228

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)