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	hartrees
Energy at 0K	-492.222165
Energy at 298.15K	-492.225872
HF Energy	-491.634573
Nuclear repulsion energy	94.474068

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'	3502	3326	9.57	175.63	0.26	0.41
2	A'	3109	2952	17.45	113.24	0.32	0.49
3	A'	2747	2609	6.52	101.01	0.15	0.26
4	A'	1619	1538	141.69	24.17	0.19	0.32
5	A'	1374	1305	17.68	4.89	0.09	0.16
6	A'	1197	1137	25.30	12.86	0.35	0.52
7	A'	931	884	55.79	4.79	0.15	0.27
8	A'	732	695	68.21	4.09	0.04	0.07
9	A'	427	406	19.87	2.61	0.28	0.44
10	A"	1057	1004	1.65	0.44	0.75	0.86
11	A"	737	700	75.08	1.12	0.75	0.86
12	A"	389	370	27.65	0.10	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.246	1.028
C2	0.000	0.766
S3	-0.619	-0.869
H4	1.387	2.036
H5	-0.800	1.506
H6	0.596	-1.429

	N1	C2	S3	H4	H5	H6
N1		1.2735	2.6605	1.0179	2.1012	2.5414
C2	1.2735		1.7480	1.8809	1.0902	2.2740
S3	2.6605	1.7480		3.5306	2.3822	1.3381
H4	1.0179	1.8809	3.5306		2.2502	3.5541
H5	2.1012	1.0902	2.3822	2.2502		3.2503
H6	2.5414	2.2740	1.3381	3.5541	3.2503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.636	N1	C2	H5	125.312
C2	N1	H4	109.845	C2	S3	H6	93.984
S3	C2	H5	112.051

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

using model chemistry: MP2/aug-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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