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	hartrees
Energy at 0K	-26.830932
Energy at 298.15K	-26.834725
HF Energy	-26.830932
Nuclear repulsion energy	35.570170

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'	3728	3368	2.19	195.58	0.33	0.50
2	A'	3264	2949	39.09	103.96	0.42	0.59
3	A'	2872	2595	0.08	116.41	0.32	0.48
4	A'	1813	1638	210.81	29.07	0.26	0.41
5	A'	1522	1375	37.79	6.61	0.10	0.18
6	A'	1315	1188	22.84	13.17	0.68	0.81
7	A'	1021	922	59.16	4.93	0.60	0.75
8	A'	772	697	70.34	5.08	0.14	0.24
9	A'	454	410	23.05	4.60	0.43	0.60
10	A"	1185	1071	7.34	0.48	0.75	0.86
11	A"	800	723	85.91	3.35	0.75	0.86
12	A"	374	337	48.07	0.74	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.222	1.065
C2	0.000	0.779
S3	-0.606	-0.889
H4	1.353	2.063
H5	-0.810	1.503
H6	0.597	-1.472

	N1	C2	S3	H4	H5	H6
N1		1.2547	2.6752	1.0070	2.0785	2.6120
C2	1.2547		1.7749	1.8650	1.0859	2.3287
S3	2.6752	1.7749		3.5427	2.4004	1.3364
H4	1.0070	1.8650	3.5427		2.2343	3.6145
H5	2.0785	1.0859	2.4004	2.2343		3.2902
H6	2.6120	2.3287	1.3364	3.6145	3.2902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.094	N1	C2	H5	125.097
C2	N1	H4	110.617	C2	S3	H6	95.889
S3	C2	H5	111.809

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

using model chemistry: HF/CEP-121G*

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	-0.411
2	C	-0.087
3	S	-0.137
4	H	0.305
5	H	0.179
6	H	0.151

	x	y	z	Total
	-0.798	1.471	0.000	1.673
CHELPG
AIM
ESP

	x	y	z
x	5.858	1.155	0.000
y	1.155	6.196	0.000
z	0.000	0.000	3.127

<r²>	49.345
(<r²>)^1/2	7.025