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	hartrees
Energy at 0K	-492.223999
Energy at 298.15K	-492.219262
HF Energy	-491.545553
Nuclear repulsion energy	94.583765

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'	3741	3741	1.68	194.30	0.33	0.49
2	A'	3268	3268	33.30	92.62	0.42	0.59
3	A'	2933	2933	1.16	118.64	0.38	0.55
4	A'	1862	1862	186.79	23.00	0.27	0.43
5	A'	1528	1528	37.71	6.18	0.14	0.24
6	A'	1311	1311	26.55	15.36	0.70	0.83
7	A'	1032	1032	60.38	6.87	0.71	0.83
8	A'	767	767	69.88	4.71	0.18	0.30
9	A'	459	459	21.13	4.24	0.47	0.64
10	A"	1197	1197	10.10	0.15	0.75	0.86
11	A"	802	802	78.91	5.44	0.75	0.86
12	A"	377	377	49.73	1.15	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.215	1.060
C2	0.000	0.777
S3	-0.602	-0.885
H4	1.357	2.054
H5	-0.813	1.497
H6	0.588	-1.468

	N1	C2	S3	H4	H5	H6
N1		1.2474	2.6620	1.0035	2.0740	2.6049
C2	1.2474		1.7678	1.8632	1.0861	2.3207
S3	2.6620	1.7678		3.5320	2.3918	1.3254
H4	1.0035	1.8632	3.5320		2.2397	3.6048
H5	2.0740	1.0861	2.3918	2.2397		3.2797
H6	2.6049	2.3207	1.3254	3.6048	3.2797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.050	N1	C2	H5	125.308
C2	N1	H4	111.271	C2	S3	H6	96.177
S3	C2	H5	111.643

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

using model chemistry: CBS-Q

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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