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	hartrees
Energy at 0K	-492.884747
Energy at 298.15K	-492.888511
HF Energy	-492.884747
Nuclear repulsion energy	94.751892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3565	50.09
2	A'	3599	3434	57.64
3	A'	3119	2976	24.48
4	A'	1653	1577	201.88
5	A'	1478	1410	185.38
6	A'	1332	1271	116.92
7	A'	1153	1100	23.39
8	A'	895	854	16.16
9	A'	436	416	1.80
10	A"	966	921	31.47
11	A"	634	605	7.59
12	A"	399	381	203.20

Atom	x (Å)	y (Å)
C1	0.000	0.639
S2	-0.772	-0.809
N3	1.322	0.825
H4	-0.559	1.575
H5	1.933	0.025
H6	1.725	1.745

	C1	S2	N3	H4	H5	H6
C1		1.6411	1.3350	1.0905	2.0287	2.0494
S2	1.6411		2.6562	2.3941	2.8312	3.5723
N3	1.3350	2.6562		2.0249	1.0069	1.0048
H4	1.0905	2.3941	2.0249		2.9351	2.2902
H5	2.0287	2.8312	1.0069	2.9351		1.7328
H6	2.0494	3.5723	1.0048	2.2902	1.7328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.389	C1	N3	H6	121.668
S2	C1	N3	126.071	S2	C1	H4	121.115
H5	N3	H6	118.944

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: mPW1PW91/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	-0.075
2	S	-0.231
3	N	-0.321
4	H	0.132
5	H	0.251
6	H	0.245

	x	y	z	Total
	3.284	3.157	0.000	4.555
CHELPG
AIM
ESP

	x	y	z
x	6.617	2.199	0.000
y	2.199	7.082	0.000
z	0.000	0.000	3.230

<r²>	67.061
(<r²>)^1/2	8.189

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)