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	hartrees
Energy at 0K	-491.717802
Energy at 298.15K	-491.721427
HF Energy	-491.454387
Nuclear repulsion energy	91.454737

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	3260	1.80	233.74	0.31	0.48
2	A'	3141	3005	28.15	113.88	0.41	0.59
3	A'	2533	2424	8.68	124.43	0.38	0.55
4	A'	1602	1533	102.04	0.04	0.28	0.44
5	A'	1392	1332	15.11	9.90	0.17	0.29
6	A'	1180	1129	65.78	21.62	0.75	0.85
7	A'	912	872	60.06	8.95	0.69	0.82
8	A'	662	633	81.79	7.56	0.30	0.46
9	A'	425	406	13.72	5.11	0.46	0.63
10	A"	1085	1038	2.78	0.71	0.75	0.86
11	A"	747	714	110.15	4.20	0.75	0.86
12	A"	354	339	57.46	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	1.536
H6	0.614	-1.483

	N1	C2	S3	H4	H5	H6
N1		1.2943	2.7434	1.0315	2.1470	2.6331
C2	1.2943		1.8369	1.9556	1.0941	2.3807
S3	2.7434	1.8369		3.6652	2.4489	1.3767
H4	1.0315	1.9556	3.6652		2.3859	3.6644
H5	2.1470	1.0941	2.4489	2.3859		3.3441
H6	2.6331	2.3807	1.3767	3.6644	3.3441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.393	N1	C2	H5	127.831
C2	N1	H4	113.978	C2	S3	H6	94.515
S3	C2	H5	110.776

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

using model chemistry: MP2/6-31G

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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