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	hartrees
Energy at 0K	-489.339206
Energy at 298.15K	-489.342756
HF Energy	-489.050159
Nuclear repulsion energy	91.108356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3188	4.46
2	A'	3084	2989	27.51
3	A'	2391	2318	10.65
4	A'	1619	1570	92.14
5	A'	1379	1337	23.97
6	A'	1184	1147	89.34
7	A'	902	874	47.56
8	A'	605	586	77.70
9	A'	404	392	9.12
10	A"	1083	1049	2.97
11	A"	731	708	92.62
12	A"	334	324	54.15

Atom	x (Å)	y (Å)
N1	1.256	1.078
C2	0.000	0.838
S3	-0.630	-0.921
H4	1.492	2.087
H5	-0.838	1.540
H6	0.639	-1.465

	N1	C2	S3	H4	H5	H6
N1		1.2786	2.7480	1.0366	2.1443	2.6167
C2	1.2786		1.8681	1.9458	1.0935	2.3898
S3	2.7480	1.8681		3.6811	2.4699	1.3809
H4	1.0366	1.9458	3.6811		2.3929	3.6532
H5	2.1443	1.0935	2.4699	2.3929		3.3487
H6	2.6167	2.3898	1.3809	3.6532	3.3487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.540	N1	C2	H5	129.200
C2	N1	H4	113.971	C2	S3	H6	93.494
S3	C2	H5	110.260

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: QCISD/3-21G

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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