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	hartrees
Energy at 0K	-492.719088
Energy at 298.15K	-492.722766
HF Energy	-492.719088
Nuclear repulsion energy	92.551147

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'	3526	3526	4.43	195.63	0.31	0.47
2	A'	3147	3147	29.24	102.95	0.37	0.54
3	A'	2557	2557	2.36	109.57	0.31	0.47
4	A'	1671	1671	177.03	14.46	0.15	0.27
5	A'	1392	1392	19.99	9.91	0.16	0.28
6	A'	1169	1169	58.57	19.38	0.71	0.83
7	A'	937	937	56.54	8.08	0.69	0.82
8	A'	685	685	98.27	9.25	0.29	0.45
9	A'	431	431	15.10	6.27	0.45	0.62
10	A"	1089	1089	0.59	0.38	0.75	0.86
11	A"	752	752	134.03	1.56	0.75	0.86
12	A"	384	384	69.71	9.16	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.256	1.057
C2	0.000	0.798
S3	-0.629	-0.891
H4	1.493	2.055
H5	-0.820	1.520
H6	0.594	-1.503

	N1	C2	S3	H4	H5	H6
N1		1.2824	2.7108	1.0256	2.1273	2.6443
C2	1.2824		1.8025	1.9518	1.0931	2.3763
S3	2.7108	1.8025		3.6308	2.4193	1.3670
H4	1.0256	1.9518	3.6308		2.3745	3.6697
H5	2.1273	1.0931	2.4193	2.3745		3.3377
H6	2.6443	2.3763	1.3670	3.6697	3.3377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.075	N1	C2	H5	126.970
C2	N1	H4	115.040	C2	S3	H6	96.163
S3	C2	H5	110.955

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

using model chemistry: wB97X-D/SDD

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	-0.284
2	C	-0.382
3	S	0.018
4	H	0.265
5	H	0.248
6	H	0.135

	x	y	z	Total
	-0.370	1.733	0.000	1.772
CHELPG
AIM
ESP

	x	y	z
x	5.674	1.248	0.000
y	1.248	6.272	0.000
z	0.000	0.000	1.812

<r²>	69.476
(<r²>)^1/2	8.335