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	hartrees
Energy at 0K	-492.071011
Energy at 298.15K	-492.074679
HF Energy	-491.587670
Nuclear repulsion energy	93.324975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3361	3.23
2	A'	3110	3000	19.95
3	A'	2717	2620	0.71
4	A'	1676	1617	138.99
5	A'	1394	1344	20.63
6	A'	1223	1179	22.38
7	A'	938	905	47.49
8	A'	721	696	62.82
9	A'	425	410	19.16
10	A"	1062	1025	2.77
11	A"	730	704	73.26
12	A"	350	338	28.49

Atom	x (Å)	y (Å)
N1	1.250	1.054
C2	0.000	0.779
S3	-0.620	-0.887
H4	1.379	2.072
H5	-0.815	1.522
H6	0.607	-1.461

	N1	C2	S3	H4	H5	H6
N1		1.2796	2.6948	1.0262	2.1173	2.5959
C2	1.2796		1.7773	1.8906	1.1031	2.3205
S3	2.6948	1.7773		3.5708	2.4167	1.3542
H4	1.0262	1.8906	3.5708		2.2623	3.6164
H5	2.1173	1.1031	2.4167	2.2623		3.3044
H6	2.5959	2.3205	1.3542	3.6164	3.3044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.829	N1	C2	H5	125.237
C2	N1	H4	109.664	C2	S3	H6	94.672
S3	C2	H5	111.933

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

using model chemistry: CCD/aug-cc-pVDZ

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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