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	hartrees
Energy at 0K	-27.252173
Energy at 298.15K	-27.255873
HF Energy	-26.828281
Nuclear repulsion energy	35.190941

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'	3468	3304	1.03	185.39	0.32	0.48
2	A'	3115	2968	30.93	116.43	0.38	0.55
3	A'	2711	2583	0.67	103.94	0.28	0.44
4	A'	1598	1522	124.06	8.65	0.22	0.36
5	A'	1397	1331	21.75	8.50	0.10	0.17
6	A'	1237	1179	25.56	14.41	0.59	0.75
7	A'	949	904	49.27	4.65	0.56	0.72
8	A'	743	708	72.75	3.24	0.17	0.30
9	A'	430	409	21.05	3.08	0.42	0.59
10	A"	1050	1001	2.27	0.63	0.75	0.86
11	A"	744	709	91.53	3.12	0.75	0.86
12	A"	378	360	42.90	0.94	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.268	1.029
C2	0.000	0.779
S3	-0.629	-0.876
H4	1.400	2.048
H5	-0.803	1.527
H6	0.600	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2922	2.6884	1.0278	2.1296	2.5576
C2	1.2922		1.7707	1.8894	1.0969	2.2988
S3	2.6884	1.7707		3.5592	2.4088	1.3524
H4	1.0278	1.8894	3.5592		2.2635	3.5787
H5	2.1296	1.0969	2.4088	2.2635		3.2815
H6	2.5576	2.2988	1.3524	3.5787	3.2815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.962	N1	C2	H5	125.902
C2	N1	H4	108.521	C2	S3	H6	93.829
S3	C2	H5	112.136

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

using model chemistry: MP2/CEP-121G*

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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