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	hartrees
Energy at 0K	-491.624034
Energy at 298.15K	-491.627837
HF Energy	-491.624034
Nuclear repulsion energy	94.769864

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'	3719	3385	9.64	183.14	0.30	0.47
2	A'	3225	2935	28.17	99.84	0.38	0.55
3	A'	2859	2602	1.20	103.83	0.25	0.41
4	A'	1835	1670	196.50	30.03	0.26	0.41
5	A'	1513	1377	37.36	5.15	0.07	0.13
6	A'	1303	1186	27.65	9.47	0.57	0.73
7	A'	1013	922	54.25	3.63	0.46	0.63
8	A'	756	688	70.42	4.62	0.10	0.18
9	A'	454	413	21.10	3.86	0.37	0.54
10	A"	1193	1086	5.71	0.18	0.75	0.86
11	A"	800	728	74.90	2.19	0.75	0.86
12	A"	377	344	41.07	1.48	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.208	1.067
C2	0.000	0.772
S3	-0.599	-0.886
H4	1.342	2.060
H5	-0.811	1.489
H6	0.595	-1.472

	N1	C2	S3	H4	H5	H6
N1		1.2431	2.6599	1.0021	2.0619	2.6122
C2	1.2431		1.7625	1.8598	1.0821	2.3218
S3	2.6599	1.7625		3.5273	2.3840	1.3296
H4	1.0021	1.8598	3.5273		2.2269	3.6104
H5	2.0619	1.0821	2.3840	2.2269		3.2776
H6	2.6122	2.3218	1.3296	3.6104	3.2776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.580	N1	C2	H5	124.795
C2	N1	H4	111.416	C2	S3	H6	96.323
S3	C2	H5	111.624

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

using model chemistry: HF/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	-0.305
2	C	0.032
3	S	-0.124
4	H	0.167
5	H	0.109
6	H	0.121

	x	y	z	Total
	-0.802	1.288	0.000	1.517
CHELPG
AIM
ESP

	x	y	z
x	6.001	1.139	0.000
y	1.139	6.530	0.000
z	0.000	0.000	3.381

<r²>	67.233
(<r²>)^1/2	8.200