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	hartrees
Energy at 0K	-492.393145
Energy at 298.15K	-492.396857
HF Energy	-491.618627
Nuclear repulsion energy	94.520130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3537	5.58
2	A'	3114	3114	19.03
3	A'	2723	2723	2.12
4	A'	1690	1690	145.53
5	A'	1410	1410	21.02
6	A'	1220	1220	24.20
7	A'	954	954	53.99
8	A'	736	736	62.08
9	A'	431	431	20.23
10	A"	1085	1085	2.73
11	A"	743	743	74.37
12	A"	373	373	27.92

Atom	x (Å)	y (Å)
N1	1.234	1.043
C2	0.000	0.765
S3	-0.613	-0.875
H4	1.372	2.049
H5	-0.804	1.501
H6	0.597	-1.446

	N1	C2	S3	H4	H5	H6
N1		1.2651	2.6624	1.0158	2.0890	2.5690
C2	1.2651		1.7507	1.8793	1.0898	2.2905
S3	2.6624	1.7507		3.5340	2.3835	1.3380
H4	1.0158	1.8793	3.5340		2.2440	3.5801
H5	2.0890	1.0898	2.3835	2.2440		3.2632
H6	2.5690	2.2905	1.3380	3.5801	3.2632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.158	N1	C2	H5	124.854
C2	N1	H4	110.482	C2	S3	H6	94.790
S3	C2	H5	111.988

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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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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