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	hartrees
Energy at 0K	-492.076583
Energy at 298.15K	-492.080287
HF Energy	-491.566661
Nuclear repulsion energy	94.192426

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'	3525	3329	6.22	154.89	0.31	0.47
2	A'	3135	2961	20.40	89.25	0.38	0.55
3	A'	2773	2619	5.03	84.73	0.28	0.44
4	A'	1639	1549	111.40	9.40	0.25	0.40
5	A'	1382	1306	18.81	6.37	0.12	0.22
6	A'	1202	1135	32.49	13.35	0.64	0.78
7	A'	931	880	48.77	4.15	0.53	0.70
8	A'	731	691	67.26	3.64	0.15	0.26
9	A'	425	401	20.01	2.36	0.41	0.58
10	A"	1071	1012	3.87	0.56	0.75	0.86
11	A"	744	703	67.01	3.63	0.75	0.86
12	A"	389	368	34.84	0.24	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.250	1.030
C2	0.000	0.772
S3	-0.620	-0.872
H4	1.383	2.042
H5	-0.810	1.506
H6	0.597	-1.431

	N1	C2	S3	H4	H5	H6
N1		1.2763	2.6670	1.0206	2.1139	2.5461
C2	1.2763		1.7566	1.8777	1.0929	2.2823
S3	2.6670	1.7566		3.5357	2.3852	1.3393
H4	1.0206	1.8777	3.5357		2.2573	3.5607
H5	2.1139	1.0929	2.3852	2.2573		3.2564
H6	2.5461	2.2823	1.3393	3.5607	3.2564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.338	N1	C2	H5	126.136
C2	N1	H4	109.165	C2	S3	H6	94.014
S3	C2	H5	111.526

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

using model chemistry: MP2/6-31G(2df,p)

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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