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	hartrees
Energy at 0K	-492.117799
Energy at 298.15K	-492.121551
HF Energy	-491.622531
Nuclear repulsion energy	94.826824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3625	8.08
2	A'	3181	3181	21.85
3	A'	2821	2821	2.05
4	A'	1751	1751	159.77
5	A'	1450	1450	26.93
6	A'	1253	1253	25.12
7	A'	976	976	54.37
8	A'	747	747	65.12
9	A'	441	441	20.68
10	A"	1130	1130	3.78
11	A"	768	768	74.08
12	A"	380	380	34.54

Atom	x (Å)	y (Å)
N1	1.224	1.048
C2	0.000	0.765
S3	-0.607	-0.876
H4	1.355	2.048
H5	-0.804	1.493
H6	0.593	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.2561	2.6564	1.0086	2.0755	2.5743
C2	1.2561		1.7502	1.8663	1.0843	2.2907
S3	2.6564	1.7502		3.5220	2.3778	1.3289
H4	1.0086	1.8663	3.5220		2.2290	3.5779
H5	2.0755	1.0843	2.3778	2.2290		3.2554
H6	2.5743	2.2907	1.3289	3.5779	3.2554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.323	N1	C2	H5	124.791
C2	N1	H4	110.519	C2	S3	H6	95.156
S3	C2	H5	111.886

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

using model chemistry: CISD/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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