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	hartrees
Energy at 0K	-492.815637
Energy at 298.15K	-492.819351
HF Energy	-492.815637
Nuclear repulsion energy	94.229320

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'	3536	3366	6.00	178.35	0.33	0.50
2	A'	3102	2953	25.82	125.58	0.40	0.58
3	A'	2733	2602	0.33	107.64	0.26	0.42
4	A'	1693	1611	203.64	23.97	0.21	0.35
5	A'	1394	1326	17.70	3.93	0.10	0.17
6	A'	1200	1142	23.61	13.84	0.61	0.75
7	A'	938	893	59.33	5.66	0.38	0.55
8	A'	728	693	79.17	4.60	0.13	0.23
9	A'	431	410	20.40	4.25	0.38	0.55
10	A"	1061	1010	1.92	0.62	0.75	0.86
11	A"	740	704	95.41	1.77	0.75	0.86
12	A"	398	379	41.26	0.20	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.238	1.045
C2	0.000	0.769
S3	-0.615	-0.877
H4	1.381	2.053
H5	-0.816	1.499
H6	0.602	-1.449

	N1	C2	S3	H4	H5	H6
N1		1.2683	2.6689	1.0190	2.1038	2.5733
C2	1.2683		1.7566	1.8863	1.0952	2.2981
S3	2.6689	1.7566		3.5453	2.3844	1.3447
H4	1.0190	1.8863	3.5453		2.2662	3.5880
H5	2.1038	1.0952	2.3844	2.2662		3.2716
H6	2.5733	2.2981	1.3447	3.5880	3.2716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.038	N1	C2	H5	125.618
C2	N1	H4	110.643	C2	S3	H6	94.707
S3	C2	H5	111.344

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.379
2	C	-0.243
3	S	0.061
4	H	0.272
5	H	0.180
6	H	0.108

	x	y	z	Total
	-0.800	1.228	0.000	1.465
CHELPG
AIM
ESP

	x	y	z
x	6.389	1.328	0.000
y	1.328	6.857	0.000
z	0.000	0.000	3.849

<r²>	67.560
(<r²>)^1/2	8.220