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	hartrees
Energy at 0K	-486.166349
Energy at 298.15K	-486.169957
HF Energy	-486.006393
Nuclear repulsion energy	92.254426

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	3157	16.30	75.69	0.29	0.45
2	A'	3411	3032	3.84	36.22	0.48	0.65
3	A'	3090	2746	11.50	56.28	0.27	0.43
4	A'	1687	1499	45.52	2.26	0.44	0.61
5	A'	1446	1286	9.00	3.89	0.24	0.38
6	A'	1350	1200	6.98	22.88	0.71	0.83
7	A'	1091	970	33.88	4.92	0.52	0.68
8	A'	843	749	28.57	1.61	0.21	0.35
9	A'	433	385	11.43	2.29	0.56	0.72
10	A"	1135	1009	2.21	0.69	0.75	0.86
11	A"	734	652	31.32	2.71	0.75	0.86
12	A"	395	351	22.95	6.95	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.312	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		1.3314	2.7153	1.0742	2.1684	2.5596
C2	1.3314		1.7761	1.9129	1.1097	2.2995
S3	2.7153	1.7761		3.5947	2.4446	1.3513
H4	1.0742	1.9129	3.5947		2.2479	3.6182
H5	2.1684	1.1097	2.4446	2.2479		3.3054
H6	2.5596	2.2995	1.3513	3.6182	3.3054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.136	N1	C2	H5	125.075
C2	N1	H4	104.837	C2	S3	H6	93.668
S3	C2	H5	113.789

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

using model chemistry: MP2=FULL/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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