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	hartrees
Energy at 0K	-492.671517
Energy at 298.15K	-492.675186
HF Energy	-492.671517
Nuclear repulsion energy	92.669463

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'	3476	3476	2.92	253.09	0.32	0.48
2	A'	3160	3160	19.55	119.74	0.43	0.60
3	A'	2576	2576	5.46	137.15	0.36	0.53
4	A'	1716	1716	165.67	7.70	0.24	0.39
5	A'	1395	1395	20.59	10.45	0.19	0.33
6	A'	1153	1153	56.73	19.72	0.75	0.85
7	A'	925	925	63.94	8.04	0.69	0.82
8	A'	683	683	94.46	8.73	0.28	0.44
9	A'	435	435	14.90	6.01	0.46	0.63
10	A"	1103	1103	3.39	0.18	0.75	0.86
11	A"	752	752	118.19	4.29	0.75	0.86
12	A"	370	370	65.41	4.23	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.243	1.057
C2	0.000	0.807
S3	-0.624	-0.896
H4	1.492	2.052
H5	-0.823	1.521
H6	0.618	-1.475

	N1	C2	S3	H4	H5	H6
N1		1.2682	2.7025	1.0250	2.1179	2.6081
C2	1.2682		1.8136	1.9434	1.0901	2.3635
S3	2.7025	1.8136		3.6289	2.4254	1.3704
H4	1.0250	1.9434	3.6289		2.3756	3.6331
H5	2.1179	1.0901	2.4254	2.3756		3.3245
H6	2.6081	2.3635	1.3704	3.6331	3.3245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.536	N1	C2	H5	127.648
C2	N1	H4	115.466	C2	S3	H6	94.838
S3	C2	H5	110.815

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	N	-0.463
2	C	-0.241
3	S	0.115
4	H	0.297
5	H	0.198
6	H	0.093

	x	y	z	Total
	-0.207	1.874	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	5.751	1.215	0.000
y	1.215	6.346	0.000
z	0.000	0.000	2.163

<r²>	69.335
(<r²>)^1/2	8.327