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	hartrees
Energy at 0K	-492.090967
Energy at 298.15K	-492.094635
HF Energy	-491.588500
Nuclear repulsion energy	93.372968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3480	2.57
2	A'	3103	3103	21.38
3	A'	2710	2710	0.56
4	A'	1664	1664	144.15
5	A'	1389	1389	20.51
6	A'	1220	1220	22.47
7	A'	939	939	48.76
8	A'	721	721	61.35
9	A'	423	423	19.31
10	A"	1055	1055	2.81
11	A"	724	724	71.18
12	A"	354	354	27.37

Atom	x (Å)	y (Å)
N1	1.251	1.054
C2	0.000	0.777
S3	-0.620	-0.886
H4	1.378	2.071
H5	-0.813	1.521
H6	0.605	-1.460

	N1	C2	S3	H4	H5	H6
N1		1.2810	2.6947	1.0255	2.1155	2.5955
C2	1.2810		1.7743	1.8908	1.1019	2.3175
S3	2.6947	1.7743		3.5689	2.4141	1.3537
H4	1.0255	1.8908	3.5689		2.2588	3.6151
H5	2.1155	1.1019	2.4141	2.2588		3.3012
H6	2.5955	2.3175	1.3537	3.6151	3.3012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.955	N1	C2	H5	125.031
C2	N1	H4	109.627	C2	S3	H6	94.658
S3	C2	H5	112.014

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

using model chemistry: CCSD=FULL/daug-cc-pVDZ

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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