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	hartrees
Energy at 0K	-492.387391
Energy at 298.15K	-492.391095
HF Energy	-491.621893
Nuclear repulsion energy	94.452475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3517	3.59
2	A'	3106	3106	22.06
3	A'	2746	2746	1.42
4	A'	1686	1686	133.14
5	A'	1411	1411	24.15
6	A'	1228	1228	25.34
7	A'	952	952	51.12
8	A'	727	727	61.60
9	A'	431	431	19.44
10	A"	1090	1090	3.27
11	A"	745	745	72.22
12	A"	372	372	31.75

Atom	x (Å)	y (Å)
N1	1.234	1.045
C2	0.000	0.768
S3	-0.612	-0.877
H4	1.364	2.052
H5	-0.804	1.500
H6	0.598	-1.442

	N1	C2	S3	H4	H5	H6
N1		1.2650	2.6656	1.0150	2.0883	2.5672
C2	1.2650		1.7550	1.8734	1.0878	2.2885
S3	2.6656	1.7550		3.5334	2.3851	1.3350
H4	1.0150	1.8734	3.5334		2.2368	3.5767
H5	2.0883	1.0878	2.3851	2.2368		3.2586
H6	2.5672	2.2885	1.3350	3.5767	3.2586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.108	N1	C2	H5	124.969
C2	N1	H4	110.018	C2	S3	H6	94.590
S3	C2	H5	111.922

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

using model chemistry: CCSD=FULL/Def2TZVPP

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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