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	hartrees
Energy at 0K	-490.328852
Energy at 298.15K	-490.332446
HF Energy	-490.328852
Nuclear repulsion energy	91.833131

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'	3310	3194	0.72	272.34	0.31	0.47
2	A'	3084	2976	29.17	110.99	0.49	0.66
3	A'	2471	2384	7.07	109.19	0.36	0.53
4	A'	1663	1605	147.93	4.62	0.19	0.32
5	A'	1364	1316	22.67	7.99	0.18	0.31
6	A'	1155	1115	83.15	19.88	0.75	0.85
7	A'	901	870	54.89	9.98	0.67	0.81
8	A'	606	585	107.63	11.91	0.33	0.49
9	A'	406	392	5.82	6.52	0.46	0.63
10	A"	1068	1030	1.41	0.50	0.75	0.86
11	A"	733	708	97.47	4.17	0.75	0.86
12	A"	376	363	57.23	7.79	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.240	1.078
C2	0.000	0.829
S3	-0.621	-0.916
H4	1.471	2.087
H5	-0.851	1.512
H6	0.638	-1.465

	N1	C2	S3	H4	H5	H6
N1		1.2646	2.7269	1.0353	2.1354	2.6128
C2	1.2646		1.8514	1.9359	1.0915	2.3808
S3	2.7269	1.8514		3.6595	2.4388	1.3742
H4	1.0353	1.9359	3.6595		2.3921	3.6482
H5	2.1354	1.0915	2.4388	2.3921		3.3291
H6	2.6128	2.3808	1.3742	3.6482	3.3291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.958	N1	C2	H5	129.850
C2	N1	H4	114.277	C2	S3	H6	93.971
S3	C2	H5	109.192

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	-0.507
2	C	-0.200
3	S	0.099
4	H	0.276
5	H	0.222
6	H	0.109

	x	y	z	Total
	0.015	1.828	0.000	1.828
CHELPG
AIM
ESP

	x	y	z
x	5.417	1.233	0.000
y	1.233	6.315	0.000
z	0.000	0.000	1.732

<r²>	70.312
(<r²>)^1/2	8.385