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	hartrees
Energy at 0K	-492.906204
Energy at 298.15K	-492.909890
HF Energy	-492.906204
Nuclear repulsion energy	94.077979

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'	3439	3330	1.09	220.85	0.30	0.46
2	A'	3043	2946	31.94	128.07	0.39	0.56
3	A'	2677	2593	0.70	102.94	0.24	0.38
4	A'	1644	1592	167.95	18.03	0.22	0.36
5	A'	1377	1334	24.94	4.72	0.08	0.15
6	A'	1195	1157	30.23	10.97	0.53	0.69
7	A'	916	887	51.31	4.62	0.32	0.49
8	A'	697	675	69.84	5.61	0.17	0.29
9	A'	412	399	16.97	3.46	0.39	0.56
10	A"	1055	1022	2.52	0.40	0.75	0.86
11	A"	729	706	69.89	2.77	0.75	0.86
12	A"	402	389	32.39	1.78	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.236	1.050
C2	0.000	0.772
S3	-0.613	-0.880
H4	1.374	2.062
H5	-0.822	1.494
H6	0.606	-1.452

	N1	C2	S3	H4	H5	H6
N1		1.2673	2.6736	1.0212	2.1055	2.5806
C2	1.2673		1.7627	1.8846	1.0939	2.3055
S3	2.6736	1.7627		3.5506	2.3840	1.3466
H4	1.0212	1.8846	3.5506		2.2678	3.5973
H5	2.1055	1.0939	2.3840	2.2678		3.2743
H6	2.5806	2.3055	1.3466	3.5973	3.2743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.027	N1	C2	H5	126.014
C2	N1	H4	110.414	C2	S3	H6	94.773
S3	C2	H5	110.959

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

using model chemistry: TPSSh/cc-pVTZ

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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Number	Element	Mulliken
1	N	-0.261
2	C	0.019
3	S	-0.064
4	H	0.141
5	H	0.070
6	H	0.095

	x	y	z	Total
	-0.740	1.072	0.000	1.303
CHELPG
AIM
ESP

	x	y	z
x	6.355	1.300	0.000
y	1.300	7.250	0.000
z	0.000	0.000	3.452

<r²>	67.526
(<r²>)^1/2	8.217