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	hartrees
Energy at 0K	-492.216352
Energy at 298.15K	-492.220061
HF Energy	-491.633855
Nuclear repulsion energy	94.486671

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'	3504	3323	8.34	175.20	0.28	0.43
2	A'	3111	2950	19.34	113.50	0.33	0.50
3	A'	2752	2610	6.05	94.28	0.19	0.33
4	A'	1625	1542	129.87	15.81	0.21	0.35
5	A'	1377	1306	18.79	5.62	0.07	0.12
6	A'	1199	1138	27.05	11.55	0.44	0.61
7	A'	930	882	54.78	3.60	0.28	0.43
8	A'	732	694	66.90	3.25	0.08	0.16
9	A'	427	405	19.78	2.65	0.33	0.49
10	A"	1063	1008	2.19	0.43	0.75	0.86
11	A"	739	701	72.97	1.63	0.75	0.86
12	A"	390	370	30.25	0.42	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.245	1.030
C2	0.000	0.766
S3	-0.618	-0.870
H4	1.381	2.038
H5	-0.802	1.504
H6	0.598	-1.427

	N1	C2	S3	H4	H5	H6
N1		1.2726	2.6609	1.0176	2.1008	2.5412
C2	1.2726		1.7486	1.8777	1.0898	2.2731
S3	2.6609	1.7486		3.5289	2.3808	1.3375
H4	1.0176	1.8777	3.5289		2.2468	3.5532
H5	2.1008	1.0898	2.3808	2.2468		3.2482
H6	2.5412	2.2731	1.3375	3.5532	3.2482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.685	N1	C2	H5	125.384
C2	N1	H4	109.644	C2	S3	H6	93.931
S3	C2	H5	111.931

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

using model chemistry: MP2/cc-pVQZ

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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