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	hartrees
Energy at 0K	-492.340827
Energy at 298.15K	-492.344545
HF Energy	-491.634884
Nuclear repulsion energy	94.686065

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'	3517	3364	10.46	174.19	0.26	0.41
2	A'	3119	2983	17.33	113.27	0.32	0.49
3	A'	2735	2616	6.60	100.29	0.15	0.26
4	A'	1630	1559	143.50	24.48	0.19	0.33
5	A'	1378	1318	17.66	4.75	0.09	0.17
6	A'	1198	1146	26.07	12.74	0.35	0.52
7	A'	934	893	56.88	4.75	0.15	0.26
8	A'	737	705	67.63	4.06	0.04	0.07
9	A'	430	411	20.04	2.59	0.28	0.44
10	A"	1064	1018	1.63	0.43	0.75	0.86
11	A"	743	710	76.14	1.10	0.75	0.86
12	A"	392	375	27.24	0.11	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.243	1.026
C2	0.000	0.764
S3	-0.618	-0.867
H4	1.387	2.032
H5	-0.797	1.504
H6	0.597	-1.424

	N1	C2	S3	H4	H5	H6
N1		1.2701	2.6547	1.0157	2.0952	2.5340
C2	1.2701		1.7440	1.8795	1.0880	2.2674
S3	2.6547	1.7440		3.5249	2.3778	1.3358
H4	1.0157	1.8795	3.5249		2.2476	3.5449
H5	2.0952	1.0880	2.3778	2.2476		3.2425
H6	2.5340	2.2674	1.3358	3.5449	3.2425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.686	N1	C2	H5	125.198
C2	N1	H4	110.121	C2	S3	H6	93.876
S3	C2	H5	112.116

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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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