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	hartrees
Energy at 0K	-490.443143
Energy at 298.15K	-490.446843
HF Energy	-490.443143
Nuclear repulsion energy	93.589634

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'	3300	3174	1.96	237.78	0.31	0.48
2	A'	3042	2927	36.55	107.79	0.48	0.65
3	A'	2682	2580	0.68	93.85	0.34	0.51
4	A'	1640	1578	107.80	8.57	0.24	0.39
5	A'	1389	1337	25.95	9.80	0.20	0.33
6	A'	1200	1154	66.79	17.92	0.75	0.86
7	A'	954	918	55.09	6.06	0.66	0.80
8	A'	675	649	84.79	6.57	0.30	0.47
9	A'	429	412	12.56	3.86	0.49	0.66
10	A"	1082	1041	1.58	0.55	0.75	0.86
11	A"	745	717	91.00	5.87	0.75	0.86
12	A"	407	392	42.57	3.17	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.250	1.035
C2	0.000	0.783
S3	-0.624	-0.878
H4	1.464	2.048
H5	-0.827	1.500
H6	0.603	-1.438

	N1	C2	S3	H4	H5	H6
N1		1.2747	2.6778	1.0360	2.1286	2.5560
C2	1.2747		1.7748	1.9347	1.0950	2.3017
S3	2.6778	1.7748		3.5950	2.3873	1.3490
H4	1.0360	1.9347	3.5950		2.3557	3.5912
H5	2.1286	1.0950	2.3873	2.3557		3.2683
H6	2.5560	2.3017	1.3490	3.5912	3.2683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.974	N1	C2	H5	127.694
C2	N1	H4	113.305	C2	S3	H6	93.931
S3	C2	H5	110.332

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

using model chemistry: B3LYP/3-21G*

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	-0.526
2	C	-0.116
3	S	0.015
4	H	0.267
5	H	0.204
6	H	0.155

	x	y	z	Total
	-0.416	1.432	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	5.414	1.253	0.000
y	1.253	6.082	0.000
z	0.000	0.000	2.042

<r²>	67.875
(<r²>)^1/2	8.239