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	hartrees
Energy at 0K	-486.165091
Energy at 298.15K	-486.168698
HF Energy	-486.006356
Nuclear repulsion energy	92.241224

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'	3552	3097	16.26	75.73	0.29	0.45
2	A'	3411	2974	3.83	36.24	0.48	0.65
3	A'	3088	2693	11.46	56.30	0.27	0.43
4	A'	1686	1470	45.49	2.23	0.44	0.61
5	A'	1446	1261	8.99	3.89	0.24	0.39
6	A'	1349	1176	7.01	22.89	0.71	0.83
7	A'	1090	951	33.76	4.94	0.52	0.68
8	A'	842	734	28.56	1.62	0.21	0.35
9	A'	433	377	11.43	2.29	0.56	0.72
10	A"	1135	990	2.21	0.69	0.75	0.86
11	A"	734	640	31.33	2.71	0.75	0.86
12	A"	394	344	23.06	6.95	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.313	1.006
C2	0.000	0.782
S3	-0.649	-0.871
H4	1.409	2.076
H5	-0.782	1.570
H6	0.574	-1.445

	N1	C2	S3	H4	H5	H6
N1		1.3315	2.7156	1.0743	2.1687	2.5598
C2	1.3315		1.7766	1.9129	1.1098	2.2999
S3	2.7156	1.7766		3.5951	2.4450	1.3514
H4	1.0743	1.9129	3.5951		2.2482	3.6185
H5	2.1687	1.1098	2.4450	2.2482		3.3058
H6	2.5598	2.2999	1.3514	3.6185	3.3058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.124	N1	C2	H5	125.088
C2	N1	H4	104.831	C2	S3	H6	93.668
S3	C2	H5	113.788

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

using model chemistry: MP2/STO-3G

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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