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	hartrees
Energy at 0K	-491.723396
Energy at 298.15K	-491.727022
HF Energy	-491.454421
Nuclear repulsion energy	91.464253

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'	3407	3237	1.78	233.69	0.31	0.48
2	A'	3141	2984	28.11	113.87	0.41	0.59
3	A'	2532	2406	8.73	124.41	0.38	0.55
4	A'	1603	1523	102.16	0.05	0.27	0.42
5	A'	1391	1322	15.02	9.91	0.17	0.29
6	A'	1180	1121	65.79	21.63	0.75	0.85
7	A'	912	866	60.22	8.94	0.69	0.82
8	A'	661	628	81.63	7.53	0.30	0.46
9	A'	425	404	13.73	5.10	0.46	0.63
10	A"	1086	1031	2.76	0.71	0.75	0.86
11	A"	747	710	110.26	4.19	0.75	0.86
12	A"	354	336	57.28	4.57	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.270	1.067
C2	0.000	0.817
S3	-0.636	-0.906
H4	1.499	2.073
H5	-0.825	1.535
H6	0.614	-1.483

	N1	C2	S3	H4	H5	H6
N1		1.2941	2.7431	1.0314	2.1467	2.6331
C2	1.2941		1.8367	1.9557	1.0940	2.3807
S3	2.7431	1.8367		3.6650	2.4486	1.3768
H4	1.0314	1.9557	3.6650		2.3860	3.6643
H5	2.1467	1.0940	2.4486	2.3860		3.3440
H6	2.6331	2.3807	1.3768	3.6643	3.3440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.397	N1	C2	H5	127.827
C2	N1	H4	114.005	C2	S3	H6	94.522
S3	C2	H5	110.775

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

using model chemistry: MP2=FULL/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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