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	hartrees
Energy at 0K	-492.596334
Energy at 298.15K	-492.600071
HF Energy	-492.596334
Nuclear repulsion energy	94.928683

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'	3757	3595	53.30	88.44	0.62	0.76
2	A'	3614	3458	63.92	152.49	0.14	0.25
3	A'	3118	2983	21.15	113.86	0.33	0.50
4	A'	1645	1574	209.11	3.98	0.75	0.86
5	A'	1480	1417	192.42	1.58	0.47	0.64
6	A'	1340	1282	71.94	4.03	0.60	0.75
7	A'	1143	1094	19.30	10.77	0.34	0.51
8	A'	903	864	14.64	14.63	0.19	0.31
9	A'	435	416	2.66	2.93	0.56	0.72
10	A"	977	935	21.08	0.81	0.75	0.86
11	A"	648	620	6.45	0.96	0.75	0.86
12	A"	368	353	177.88	0.68	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.637
S2	-0.773	-0.804
N3	1.323	0.817
H4	-0.552	1.582
H5	1.927	0.011
H6	1.732	1.735

	C1	S2	N3	H4	H5	H6
C1		1.6351	1.3348	1.0939	2.0264	2.0506
S2	1.6351		2.6491	2.3958	2.8205	3.5665
N3	1.3348	2.6491		2.0243	1.0075	1.0051
H4	1.0939	2.3958	2.0243		2.9346	2.2888
H5	2.0264	2.8205	1.0075	2.9346		1.7348
H6	2.0506	3.5665	1.0051	2.2888	1.7348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.140	C1	N3	H6	121.782
S2	C1	N3	125.951	S2	C1	H4	121.510
H5	N3	H6	119.078

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.063
2	S	-0.363
3	N	-0.458
4	H	0.162
5	H	0.302
6	H	0.294

	x	y	z	Total
	3.350	3.213	0.000	4.642
CHELPG
AIM
ESP

	x	y	z
x	6.516	1.930	0.000
y	1.930	6.688	0.000
z	0.000	0.000	3.167

<r²>	66.573
(<r²>)^1/2	8.159

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)