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	hartrees
Energy at 0K	-492.698248
Energy at 298.15K	-492.701927
HF Energy	-492.517942
Nuclear repulsion energy	94.787665

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'	3725	3725	49.45	92.73	0.59	0.74
2	A'	3584	3584	57.98	187.58	0.13	0.24
3	A'	3116	3116	25.08	141.13	0.30	0.46
4	A'	1642	1642	172.43	3.71	0.72	0.84
5	A'	1469	1469	160.03	0.32	0.66	0.79
6	A'	1315	1315	141.42	3.39	0.67	0.80
7	A'	1149	1149	18.02	10.80	0.32	0.48
8	A'	892	892	11.16	18.05	0.19	0.33
9	A'	436	436	1.83	3.86	0.57	0.73
10	A"	968	968	26.55	1.28	0.75	0.86
11	A"	633	633	3.22	0.85	0.75	0.86
12	A"	327	327	178.43	0.50	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.636
S2	-0.777	-0.802
N3	1.331	0.814
H4	-0.545	1.578
H5	1.933	0.009
H6	1.737	1.732

	C1	S2	N3	H4	H5	H6
C1		1.6352	1.3423	1.0881	2.0329	2.0535
S2	1.6352		2.6561	2.3913	2.8295	3.5697
N3	1.3423	2.6561		2.0256	1.0061	1.0037
H4	1.0881	2.3913	2.0256		2.9339	2.2876
H5	2.0329	2.8295	1.0061	2.9339		1.7343
H6	2.0535	3.5697	1.0037	2.2876	1.7343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.224	C1	N3	H6	121.488
S2	C1	N3	125.987	S2	C1	H4	121.527
H5	N3	H6	119.288

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B2PLYP/Def2TZVPP

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	0.033
2	S	-0.260
3	N	-0.237
4	H	0.099
5	H	0.186
6	H	0.179

	x	y	z	Total
	3.115	2.951	0.000	4.291
CHELPG
AIM
ESP

	x	y	z
x	7.159	2.061	0.000
y	2.061	7.300	0.000
z	0.000	0.000	3.797

<r²>	67.146
(<r²>)^1/2	8.194

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)