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	hartrees
Energy at 0K	-486.884325
Energy at 298.15K
HF Energy	-486.829132
Nuclear repulsion energy	93.209761

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'	3963	3963	6.17	51.21	0.72	0.84
2	A'	3735	3735	62.75	116.46	0.15	0.26
3	A'	3335	3335	11.33	50.13	0.41	0.58
4	A'	1763	1763	74.20	14.57	0.64	0.78
5	A'	1593	1593	90.71	3.66	0.55	0.71
6	A'	1363	1363	104.76	8.21	0.71	0.83
7	A'	1196	1196	5.09	5.64	0.16	0.28
8	A'	952	952	0.82	13.07	0.27	0.42
9	A'	426	426	1.55	3.48	0.56	0.72
10	A"	940	940	9.48	0.06	0.75	0.86
11	A"	567	567	1.82	2.60	0.75	0.86
12	A"	410i	410i	243.34	0.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.627
S2	-0.827	-0.770
N3	1.401	0.759
H4	-0.454	1.641
H5	2.011	-0.079
H6	1.869	1.682

	C1	S2	N3	H4	H5	H6
C1		1.6234	1.4068	1.1111	2.1309	2.1462
S2	1.6234		2.7015	2.4399	2.9204	3.6441
N3	1.4068	2.7015		2.0538	1.0360	1.0353
H4	1.1111	2.4399	2.0538		3.0054	2.3233
H5	2.1309	2.9204	1.0360	3.0054		1.7664
H6	2.1462	3.6441	1.0353	2.3233	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	120.705	C1	N3	H6	122.264
S2	C1	N3	125.982	S2	C1	H4	125.273
H5	N3	H6	117.031

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B2PLYP/STO-3G

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	-0.092
2	S	0.001
3	N	-0.364
4	H	0.058
5	H	0.200
6	H	0.198

	x	y	z	Total
	2.254	1.521	0.000	2.719
CHELPG
AIM
ESP

	x	y	z
x	3.563	1.623	0.001
y	1.623	3.499	0.001
z	0.001	0.001	0.677

<r²>	66.953
(<r²>)^1/2	8.182

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)