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	hartrees
Energy at 0K	-491.458328
Energy at 298.15K	-491.462064
HF Energy	-491.458328
Nuclear repulsion energy	93.098155

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'	3711	3350	5.35	236.76	0.33	0.49
2	A'	3317	2995	21.22	103.99	0.42	0.60
3	A'	2720	2456	4.71	152.44	0.38	0.55
4	A'	1840	1662	171.80	14.31	0.33	0.50
5	A'	1507	1361	36.71	12.36	0.17	0.30
6	A'	1263	1141	62.67	17.00	0.74	0.85
7	A'	988	892	65.93	10.52	0.74	0.85
8	A'	715	645	77.59	11.80	0.23	0.37
9	A'	453	409	18.76	7.80	0.48	0.65
10	A"	1212	1094	8.09	0.44	0.75	0.86
11	A"	815	736	126.46	4.47	0.75	0.86
12	A"	346	312	75.45	4.21	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.223	1.077
C2	0.000	0.806
S3	-0.613	-0.902
H4	1.471	2.052
H5	-0.812	1.513
H6	0.593	-1.510

	N1	C2	S3	H4	H5	H6
N1		1.2530	2.6998	1.0058	2.0816	2.6622
C2	1.2530		1.8146	1.9276	1.0767	2.3902
S3	2.6998	1.8146		3.6150	2.4229	1.3509
H4	1.0058	1.9276	3.6150		2.3457	3.6680
H5	2.0816	1.0767	2.4229	2.3457		3.3331
H6	2.6622	2.3902	1.3509	3.6680	3.3331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.249	N1	C2	H5	126.469
C2	N1	H4	116.739	C2	S3	H6	96.978
S3	C2	H5	111.282

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

using model chemistry: HF/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	-0.550
2	C	-0.185
3	S	0.117
4	H	0.320
5	H	0.209
6	H	0.089

	x	y	z	Total
	-0.341	2.029	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	5.610	1.133	0.000
y	1.133	5.969	0.000
z	0.000	0.000	2.099

<r²>	69.430
(<r²>)^1/2	8.332