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	hartrees
Energy at 0K	-491.555170
Energy at 298.15K	-491.558969
HF Energy	-491.555170
Nuclear repulsion energy	94.648502

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'	3745	3380	3.95	189.62	0.32	0.48
2	A'	3257	2940	32.30	93.15	0.41	0.59
3	A'	2908	2625	0.25	114.57	0.36	0.53
4	A'	1867	1685	180.55	24.02	0.27	0.43
5	A'	1525	1376	36.73	6.73	0.16	0.27
6	A'	1307	1180	31.12	14.39	0.71	0.83
7	A'	1027	927	59.82	6.55	0.71	0.83
8	A'	772	697	68.53	4.77	0.18	0.31
9	A'	460	416	20.97	4.38	0.47	0.64
10	A"	1197	1081	8.25	0.23	0.75	0.86
11	A"	804	726	78.98	5.52	0.75	0.86
12	A"	371	335	49.17	1.13	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.214	1.060
C2	0.000	0.775
S3	-0.602	-0.884
H4	1.356	2.054
H5	-0.811	1.494
H6	0.588	-1.471

	N1	C2	S3	H4	H5	H6
N1		1.2471	2.6604	1.0045	2.0711	2.6071
C2	1.2471		1.7651	1.8641	1.0839	2.3215
S3	2.6604	1.7651		3.5310	2.3877	1.3265
H4	1.0045	1.8641	3.5310		2.2379	3.6079
H5	2.0711	1.0839	2.3877	2.2379		3.2785
H6	2.6071	2.3215	1.3265	3.6079	3.2785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.142	N1	C2	H5	125.222
C2	N1	H4	111.310	C2	S3	H6	96.306
S3	C2	H5	111.636

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	-0.544
2	C	0.004
3	S	0.032
4	H	0.273
5	H	0.150
6	H	0.085

	x	y	z	Total
	-0.714	1.475	0.000	1.639
CHELPG
AIM
ESP

	x	y	z
x	5.471	1.083	0.000
y	1.083	5.872	0.000
z	0.000	0.000	2.580

<r²>	67.287
(<r²>)^1/2	8.203