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	hartrees
Energy at 0K	-490.455565
Energy at 298.15K	-490.459505
HF Energy	-490.455565
Nuclear repulsion energy	94.434885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3483	45.30
2	A'	3536	3358	65.08
3	A'	3127	2969	23.71
4	A'	1695	1610	144.06
5	A'	1498	1423	164.00
6	A'	1350	1282	144.41
7	A'	1190	1130	16.95
8	A'	901	855	13.80
9	A'	445	422	2.50
10	A"	996	946	28.43
11	A"	718	682	169.74
12	A"	555	527	163.86

Atom	x (Å)	y (Å)
C1	0.000	0.638
S2	-0.779	-0.807
N3	1.332	0.820
H4	-0.555	1.578
H5	1.943	0.010
H6	1.746	1.745

	C1	S2	N3	H4	H5	H6
C1		1.6413	1.3446	1.0915	2.0422	2.0667
S2	1.6413		2.6650	2.3953	2.8415	3.5890
N3	1.3446	2.6650		2.0337	1.0148	1.0129
H4	1.0915	2.3953	2.0337		2.9496	2.3064
H5	2.0422	2.8415	1.0148	2.9496		1.7463
H6	2.0667	3.5890	1.0129	2.3064	1.7463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.236	C1	N3	H6	121.855
S2	C1	N3	126.095	S2	C1	H4	121.124
H5	N3	H6	118.909

All results from a given calculation for CHSNH₂ (thioformamide)

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	-0.098
2	S	-0.131
3	N	-0.730
4	H	0.249
5	H	0.362
6	H	0.348

	x	y	z	Total
	3.456	3.279	0.000	4.764
CHELPG
AIM
ESP

	x	y	z
x	5.598	2.100	0.000
y	2.100	6.020	0.000
z	0.000	0.000	1.928

<r²>	67.136
(<r²>)^1/2	8.194

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)