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	hartrees
Energy at 0K	-492.735137
Energy at 298.15K	-492.738803
HF Energy	-492.735137
Nuclear repulsion energy	92.602663

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'	3477	3291	0.95	239.26	0.32	0.48
2	A'	3146	2978	25.35	122.88	0.44	0.61
3	A'	2567	2430	7.49	128.21	0.36	0.53
4	A'	1696	1606	168.22	8.16	0.22	0.37
5	A'	1394	1319	20.24	10.38	0.19	0.32
6	A'	1161	1099	62.28	17.53	0.75	0.85
7	A'	909	860	64.60	7.92	0.67	0.80
8	A'	675	639	95.35	8.93	0.30	0.47
9	A'	427	404	13.70	5.65	0.46	0.63
10	A"	1082	1024	2.00	0.11	0.75	0.86
11	A"	750	710	118.37	3.88	0.75	0.86
12	A"	383	363	64.10	3.48	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.244	1.061
C2	0.000	0.806
S3	-0.624	-0.897
H4	1.482	2.057
H5	-0.830	1.514
H6	0.618	-1.480

	N1	C2	S3	H4	H5	H6
N1		1.2704	2.7065	1.0238	2.1230	2.6171
C2	1.2704		1.8137	1.9392	1.0908	2.3679
S3	2.7065	1.8137		3.6277	2.4200	1.3718
H4	1.0238	1.9392	3.6277		2.3742	3.6408
H5	2.1230	1.0908	2.4200	2.3742		3.3256
H6	2.6171	2.3679	1.3718	3.6408	3.3256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.711	N1	C2	H5	127.923
C2	N1	H4	114.985	C2	S3	H6	95.020
S3	C2	H5	110.366

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

using model chemistry: mPW1PW91/6-31G

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	-0.473
2	C	-0.247
3	S	0.114
4	H	0.299
5	H	0.205
6	H	0.102

	x	y	z	Total
	-0.243	1.758	0.000	1.775
CHELPG
AIM
ESP

	x	y	z
x	5.766	1.287	0.000
y	1.287	6.401	0.000
z	0.000	0.000	2.186

<r²>	69.329
(<r²>)^1/2	8.326