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	hartrees
Energy at 0K	-492.881232
Energy at 298.15K	-492.884936
HF Energy	-492.881232
Nuclear repulsion energy	94.463819

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'	3515	3368	7.93	190.29	0.29	0.44
2	A'	3072	2944	22.60	119.93	0.36	0.53
3	A'	2704	2591	2.75	103.33	0.17	0.29
4	A'	1683	1612	194.67	27.67	0.21	0.35
5	A'	1383	1325	22.12	2.66	0.11	0.20
6	A'	1198	1148	27.54	11.67	0.38	0.55
7	A'	925	886	53.76	5.79	0.14	0.25
8	A'	716	686	72.60	6.24	0.07	0.13
9	A'	425	407	18.07	3.35	0.29	0.46
10	A"	1064	1020	1.95	0.28	0.75	0.86
11	A"	737	706	75.58	1.48	0.75	0.86
12	A"	391	375	29.14	0.15	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.228	1.052
C2	0.000	0.766
S3	-0.609	-0.878
H4	1.366	2.058
H5	-0.819	1.489
H6	0.607	-1.454

	N1	C2	S3	H4	H5	H6
N1		1.2604	2.6645	1.0161	2.0929	2.5815
C2	1.2604		1.7537	1.8806	1.0925	2.3013
S3	2.6645	1.7537		3.5393	2.3767	1.3450
H4	1.0161	1.8806	3.5393		2.2583	3.5935
H5	2.0929	1.0925	2.3767	2.2583		3.2700
H6	2.5815	2.3013	1.3450	3.5935	3.2700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.432	N1	C2	H5	125.464
C2	N1	H4	110.948	C2	S3	H6	95.006
S3	C2	H5	111.104

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

using model chemistry: mPW1PW91/aug-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	-0.508
2	C	0.038
3	S	-0.160
4	H	0.095
5	H	0.364
6	H	0.171

	x	y	z	Total
	-0.846	1.029	0.000	1.332
CHELPG
AIM
ESP

	x	y	z
x	6.976	1.304	0.000
y	1.304	7.725	0.000
z	0.000	0.000	4.803

<r²>	67.293
(<r²>)^1/2	8.203