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	hartrees
Energy at 0K	-492.631503
Energy at 298.15K	-492.635205
HF Energy	-492.461525
Nuclear repulsion energy	94.623865

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'	3746	3577	52.40	86.84	0.62	0.76
2	A'	3603	3441	71.69	149.49	0.14	0.25
3	A'	3132	2991	20.67	110.58	0.34	0.51
4	A'	1648	1574	171.52	3.99	0.75	0.86
5	A'	1476	1410	179.80	1.24	0.44	0.61
6	A'	1333	1273	107.36	4.74	0.61	0.75
7	A'	1145	1094	16.30	11.62	0.33	0.50
8	A'	890	850	12.16	18.76	0.20	0.33
9	A'	436	416	2.37	3.32	0.54	0.70
10	A"	979	935	21.08	0.79	0.75	0.86
11	A"	642	613	5.05	1.01	0.75	0.86
12	A"	341	326	179.79	0.57	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.640
S2	-0.777	-0.806
N3	1.329	0.818
H4	-0.547	1.584
H5	1.934	0.012
H6	1.739	1.735

	C1	S2	N3	H4	H5	H6
C1		1.6411	1.3410	1.0910	2.0331	2.0557
S2	1.6411		2.6594	2.4005	2.8316	3.5762
N3	1.3410	2.6594		2.0264	1.0074	1.0050
H4	1.0910	2.4005	2.0264		2.9367	2.2914
H5	2.0331	2.8316	1.0074	2.9367		1.7341
H6	2.0557	3.5762	1.0050	2.2914	1.7341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.252	C1	N3	H6	121.727
S2	C1	N3	125.896	S2	C1	H4	121.648
H5	N3	H6	119.022

All results from a given calculation for CHSNH₂ (thioformamide)

using model chemistry: B2PLYP/6-31G(2df,p)

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	0.071
2	S	-0.358
3	N	-0.437
4	H	0.147
5	H	0.293
6	H	0.284

	x	y	z	Total
	3.299	3.160	0.000	4.568
CHELPG
AIM
ESP

	x	y	z
x	6.573	2.003	-0.001
y	2.003	6.709	-0.001
z	-0.001	-0.001	3.129

<r²>	67.051
(<r²>)^1/2	8.188

All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CHSNH₂ (thioformamide)