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	hartrees
Energy at 0K	-491.739154
Energy at 298.15K	-491.742742
HF Energy	-491.454966
Nuclear repulsion energy	91.369427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3260	3.22
2	A'	3113	2987	24.75
3	A'	2471	2371	16.12
4	A'	1657	1590	90.56
5	A'	1406	1349	18.26
6	A'	1194	1145	64.46
7	A'	911	874	50.64
8	A'	657	630	67.97
9	A'	422	405	15.40
10	A"	1089	1045	4.52
11	A"	738	708	106.58
12	A"	324	311	56.85

Atom	x (Å)	y (Å)
N1	1.260	1.079
C2	0.000	0.820
S3	-0.631	-0.913
H4	1.489	2.085
H5	-0.828	1.539
H6	0.624	-1.492

	N1	C2	S3	H4	H5	H6
N1		1.2859	2.7468	1.0310	2.1372	2.6485
C2	1.2859		1.8444	1.9535	1.0965	2.3947
S3	2.7468	1.8444		3.6717	2.4599	1.3829
H4	1.0310	1.9535	3.6717		2.3800	3.6794
H5	2.1372	1.0965	2.4599	2.3800		3.3609
H6	2.6485	2.3947	1.3829	3.6794	3.3609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.657	N1	C2	H5	127.377
C2	N1	H4	114.497	C2	S3	H6	94.728
S3	C2	H5	110.966

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

using model chemistry: CCD/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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