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	hartrees
Energy at 0K	-492.016056
Energy at 298.15K	-492.019756
HF Energy	-491.559073
Nuclear repulsion energy	94.120982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3338	2.70
2	A'	3186	2965	23.66
3	A'	2813	2617	0.02
4	A'	1713	1594	149.83
5	A'	1444	1343	15.73
6	A'	1245	1159	19.97
7	A'	979	911	57.02
8	A'	749	697	69.10
9	A'	441	410	22.01
10	A"	1090	1014	2.61
11	A"	745	694	92.02
12	A"	349	324	36.40

Atom	x (Å)	y (Å)
N1	1.244	1.044
C2	0.000	0.770
S3	-0.617	-0.878
H4	1.376	2.053
H5	-0.802	1.506
H6	0.591	-1.441

	N1	C2	S3	H4	H5	H6
N1		1.2739	2.6759	1.0174	2.0978	2.5697
C2	1.2739		1.7602	1.8815	1.0889	2.2889
S3	2.6759	1.7602		3.5450	2.3918	1.3330
H4	1.0174	1.8815	3.5450		2.2461	3.5812
H5	2.0978	1.0889	2.3918	2.2461		3.2602
H6	2.5697	2.2889	1.3330	3.5812	3.2602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.953	N1	C2	H5	125.030
C2	N1	H4	109.898	C2	S3	H6	94.446
S3	C2	H5	112.017

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

using model chemistry: MP3/6-31+G**

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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