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	hartrees
Energy at 0K	-492.902940
Energy at 298.15K	-492.906696
HF Energy	-492.902940
Nuclear repulsion energy	95.236263

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'	3739	3739	49.16	91.82	0.57	0.73
2	A'	3600	3600	54.40	196.35	0.11	0.20
3	A'	3107	3107	22.90	142.65	0.32	0.49
4	A'	1641	1641	208.01	3.60	0.58	0.74
5	A'	1472	1472	192.56	3.34	0.20	0.34
6	A'	1326	1326	109.69	4.88	0.64	0.78
7	A'	1144	1144	21.80	10.50	0.16	0.27
8	A'	904	904	15.09	17.78	0.11	0.20
9	A'	433	433	2.06	2.75	0.34	0.51
10	A"	971	971	26.87	1.54	0.75	0.86
11	A"	638	638	4.45	0.06	0.75	0.86
12	A"	390	390	172.81	0.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.633
S2	-0.772	-0.799
N3	1.322	0.811
H4	-0.549	1.573
H5	1.927	0.008
H6	1.729	1.727

	C1	S2	N3	H4	H5	H6
C1		1.6271	1.3335	1.0883	2.0255	2.0463
S2	1.6271		2.6413	2.3823	2.8173	3.5553
N3	1.3335	2.6413		2.0198	1.0051	1.0029
H4	1.0883	2.3823	2.0198		2.9286	2.2835
H5	2.0255	2.8173	1.0051	2.9286		1.7301
H6	2.0463	3.5553	1.0029	2.2835	1.7301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.359	C1	N3	H6	121.648
S2	C1	N3	126.000	S2	C1	H4	121.368
H5	N3	H6	118.993

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B1B95/6-311+G(3df,2p)

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	0.330
2	S	-0.308
3	N	-0.593
4	H	0.176
5	H	0.204
6	H	0.191

	x	y	z	Total
	3.146	2.996	0.000	4.344
CHELPG
AIM
ESP

	x	y	z
x	7.887	1.834	0.000
y	1.834	7.764	0.000
z	0.000	0.000	4.686

<r²>	66.609
(<r²>)^1/2	8.161

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)