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	hartrees
Energy at 0K	-491.985874
Energy at 298.15K	-491.989568
HF Energy	-491.543479
Nuclear repulsion energy	93.758241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3292	0.26
2	A'	3112	2964	30.48
3	A'	2728	2598	2.66
4	A'	1691	1610	111.19
5	A'	1432	1364	23.11
6	A'	1245	1185	31.06
7	A'	968	922	49.46
8	A'	740	705	62.25
9	A'	439	418	19.06
10	A"	1081	1030	4.97
11	A"	745	709	77.12
12	A"	363	346	42.15

Atom	x (Å)	y (Å)
N1	1.250	1.040
C2	0.000	0.776
S3	-0.620	-0.879
H4	1.390	2.057
H5	-0.812	1.514
H6	0.602	-1.446

	N1	C2	S3	H4	H5	H6
N1		1.2773	2.6796	1.0259	2.1150	2.5691
C2	1.2773		1.7670	1.8900	1.0971	2.3017
S3	2.6796	1.7670		3.5577	2.4002	1.3475
H4	1.0259	1.8900	3.5577		2.2674	3.5900
H5	2.1150	1.0971	2.4002	2.2674		3.2799
H6	2.5691	2.3017	1.3475	3.5900	3.2799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.510	N1	C2	H5	125.769
C2	N1	H4	109.804	C2	S3	H6	94.331
S3	C2	H5	111.721

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

using model chemistry: QCISD/6-31G*

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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