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	hartrees
Energy at 0K	-492.705686
Energy at 298.15K	-492.709388
HF Energy	-492.521877
Nuclear repulsion energy	94.624985

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'	3713	3568	48.88	94.80	0.57	0.72
2	A'	3573	3433	57.13	222.99	0.10	0.18
3	A'	3118	2996	21.10	144.61	0.32	0.49
4	A'	1643	1579	168.74	4.13	0.59	0.74
5	A'	1463	1406	173.98	5.38	0.15	0.26
6	A'	1314	1262	149.60	5.23	0.73	0.84
7	A'	1145	1100	18.88	12.08	0.18	0.30
8	A'	886	852	13.21	25.81	0.11	0.19
9	A'	434	417	1.91	2.81	0.30	0.46
10	A"	965	927	27.99	1.35	0.75	0.86
11	A"	627	602	2.33	0.09	0.75	0.86
12	A"	346	333	173.05	0.05	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.640
S2	-0.777	-0.806
N3	1.330	0.818
H4	-0.551	1.578
H5	1.937	0.015
H6	1.735	1.737

	C1	S2	N3	H4	H5	H6
C1		1.6413	1.3417	1.0876	2.0350	2.0528
S2	1.6413		2.6601	2.3945	2.8350	3.5744
N3	1.3417	2.6601		2.0279	1.0067	1.0044
H4	1.0876	2.3945	2.0279		2.9374	2.2908
H5	2.0350	2.8350	1.0067	2.9374		1.7341
H6	2.0528	3.5744	1.0044	2.2908	1.7341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.436	C1	N3	H6	121.419
S2	C1	N3	125.890	S2	C1	H4	121.341
H5	N3	H6	119.146

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B2PLYP/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	-0.202
2	S	-0.271
3	N	-0.189
4	H	0.425
5	H	0.126
6	H	0.111

	x	y	z	Total
	3.102	3.009	0.000	4.322
CHELPG
AIM
ESP

	x	y	z
x	8.393	1.871	-0.001
y	1.871	8.157	-0.002
z	-0.001	-0.002	5.067

<r²>	67.540
(<r²>)^1/2	8.218

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)