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	hartrees
Energy at 0K	-492.179977
Energy at 298.15K	-492.183664
HF Energy	-491.624617
Nuclear repulsion energy	94.232105

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'	3491	3491	8.62	178.57	0.26	0.41
2	A'	3104	3104	17.82	113.17	0.33	0.49
3	A'	2745	2745	5.50	102.78	0.15	0.26
4	A'	1614	1614	141.92	23.38	0.19	0.32
5	A'	1371	1371	17.34	5.08	0.09	0.16
6	A'	1198	1198	25.09	12.92	0.35	0.52
7	A'	929	929	54.41	4.99	0.15	0.27
8	A'	728	728	68.38	4.44	0.04	0.07
9	A'	426	426	19.62	2.65	0.29	0.45
10	A"	1052	1052	1.62	0.45	0.75	0.86
11	A"	734	734	74.70	1.12	0.75	0.86
12	A"	384	384	27.60	0.10	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.249	1.032
C2	0.000	0.768
S3	-0.620	-0.872
H4	1.386	2.043
H5	-0.802	1.508
H6	0.597	-1.433

	N1	C2	S3	H4	H5	H6
N1		1.2762	2.6681	1.0197	2.1054	2.5496
C2	1.2762		1.7538	1.8829	1.0911	2.2806
S3	2.6681	1.7538		3.5386	2.3868	1.3403
H4	1.0197	1.8829	3.5386		2.2530	3.5638
H5	2.1054	1.0911	2.3868	2.2530		3.2565
H6	2.5496	2.2806	1.3403	3.5638	3.2565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.645	N1	C2	H5	125.402
C2	N1	H4	109.692	C2	S3	H6	94.017
S3	C2	H5	111.952

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

using model chemistry: MP2/daug-cc-pVTZ

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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