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	hartrees
Energy at 0K	-491.735031
Energy at 298.15K	-491.738643
HF Energy	-491.455674
Nuclear repulsion energy	91.598643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3443	3443	1.82
2	A'	3143	3143	24.62
3	A'	2506	2506	13.53
4	A'	1679	1679	109.05
5	A'	1420	1420	21.06
6	A'	1202	1202	64.06
7	A'	916	916	53.60
8	A'	663	663	70.55
9	A'	426	426	15.61
10	A"	1098	1098	4.24
11	A"	747	747	110.21
12	A"	333	333	57.32

Atom	x (Å)	y (Å)
N1	1.255	1.078
C2	0.000	0.818
S3	-0.629	-0.911
H4	1.487	2.079
H5	-0.827	1.534
H6	0.624	-1.488

	N1	C2	S3	H4	H5	H6
N1		1.2821	2.7404	1.0277	2.1315	2.6423
C2	1.2821		1.8402	1.9496	1.0939	2.3885
S3	2.7404	1.8402		3.6635	2.4536	1.3793
H4	1.0277	1.9496	3.6635		2.3765	3.6699
H5	2.1315	1.0939	2.4536	2.3765		3.3521
H6	2.6423	2.3885	1.3793	3.6699	3.3521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.702	N1	C2	H5	127.382
C2	N1	H4	114.700	C2	S3	H6	94.702
S3	C2	H5	110.916

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

using model chemistry: MP3=FULL/6-31G

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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