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	hartrees
Energy at 0K	-492.533284
Energy at 298.15K	-492.537226
HF Energy	-492.533284
Nuclear repulsion energy	93.329368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3751	3586	42.87	90.77	0.65	0.79
2	A'	3610	3451	62.76	169.67	0.16	0.28
3	A'	3189	3048	17.43	121.72	0.34	0.50
4	A'	1707	1631	177.03	5.20	0.75	0.86
5	A'	1506	1440	182.86	2.86	0.17	0.29
6	A'	1378	1317	101.94	3.94	0.58	0.73
7	A'	1183	1131	21.65	13.11	0.51	0.68
8	A'	861	823	17.54	14.06	0.27	0.42
9	A'	436	417	2.60	5.33	0.68	0.81
10	A"	986	943	37.05	1.05	0.75	0.86
11	A"	743	710	250.37	0.66	0.75	0.86
12	A"	570	544	113.10	0.78	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.662
S2	-0.773	-0.838
N3	1.326	0.858
H4	-0.585	1.581
H5	1.947	0.062
H6	1.727	1.783

	C1	S2	N3	H4	H5	H6
C1		1.6869	1.3403	1.0895	2.0369	2.0593
S2	1.6869		2.6985	2.4258	2.8649	3.6220
N3	1.3403	2.6985		2.0428	1.0095	1.0079
H4	1.0895	2.4258	2.0428		2.9521	2.3210
H5	2.0369	2.8649	1.0095	2.9521		1.7343
H6	2.0593	3.6220	1.0079	2.3210	1.7343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.521	C1	N3	H6	121.915
S2	C1	N3	125.717	S2	C1	H4	120.251
H5	N3	H6	118.564

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBE1PBE/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	-0.208
2	S	-0.060
3	N	-0.679
4	H	0.209
5	H	0.375
6	H	0.363

	x	y	z	Total
	3.584	3.630	0.000	5.102
CHELPG
AIM
ESP

	x	y	z
x	5.805	2.308	0.000
y	2.308	6.476	0.000
z	0.000	0.000	2.035

<r²>	68.698
(<r²>)^1/2	8.288

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)