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	hartrees
Energy at 0K	-492.867824
Energy at 298.15K	-492.871471
HF Energy	-492.867824
Nuclear repulsion energy	94.347139

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'	3628	3572	29.06	142.01	0.57	0.73
2	A'	3489	3436	24.17	321.78	0.12	0.22
3	A'	3027	2980	34.76	178.48	0.34	0.51
4	A'	1601	1577	154.53	6.18	0.57	0.73
5	A'	1423	1402	158.27	7.28	0.15	0.26
6	A'	1283	1264	121.02	6.41	0.75	0.86
7	A'	1119	1102	15.86	11.61	0.21	0.34
8	A'	866	853	12.40	18.54	0.10	0.18
9	A'	427	420	2.24	2.24	0.26	0.41
10	A"	927	913	28.64	1.83	0.75	0.86
11	A"	615	605	1.49	0.26	0.75	0.86
12	A"	327	322	158.91	0.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.641
S2	-0.780	-0.807
N3	1.334	0.819
H4	-0.549	1.587
H5	1.943	0.012
H6	1.744	1.741

	C1	S2	N3	H4	H5	H6
C1		1.6445	1.3463	1.0946	2.0421	2.0617
S2	1.6445		2.6673	2.4056	2.8434	3.5861
N3	1.3463	2.6673		2.0344	1.0106	1.0086
H4	1.0946	2.4056	2.0344		2.9484	2.2981
H5	2.0421	2.8434	1.0106	2.9484		1.7401
H6	2.0617	3.5861	1.0086	2.2981	1.7401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.414	C1	N3	H6	121.550
S2	C1	N3	125.920	S2	C1	H4	121.570
H5	N3	H6	119.036

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.089
2	S	-0.280
3	N	-0.033
4	H	0.310
5	H	0.045
6	H	0.047

	x	y	z	Total
	3.119	2.956	0.000	4.297
CHELPG
AIM
ESP

	x	y	z
x	8.732	1.853	0.000
y	1.853	8.449	0.000
z	0.000	0.000	5.179

<r²>	67.702
(<r²>)^1/2	8.228

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)