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	hartrees
Energy at 0K	-492.760850
Energy at 298.15K	-492.764473
HF Energy	-492.760850
Nuclear repulsion energy	92.033081

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'	3417	3288	1.16	260.31	0.32	0.48
2	A'	3107	2989	29.65	126.54	0.46	0.63
3	A'	2515	2420	10.86	127.48	0.36	0.53
4	A'	1669	1605	170.05	6.81	0.22	0.36
5	A'	1381	1328	19.91	10.15	0.19	0.32
6	A'	1149	1106	66.62	18.91	0.75	0.86
7	A'	899	864	61.19	8.41	0.65	0.79
8	A'	648	623	98.25	10.19	0.30	0.46
9	A'	419	403	10.21	6.29	0.46	0.63
10	A"	1064	1024	2.40	0.26	0.75	0.86
11	A"	737	709	108.80	4.43	0.75	0.86
12	A"	376	362	58.68	3.79	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.246	1.076
C2	0.000	0.814
S3	-0.624	-0.907
H4	1.478	2.077
H5	-0.838	1.515
H6	0.624	-1.491

	N1	C2	S3	H4	H5	H6
N1		1.2731	2.7259	1.0275	2.1295	2.6410
C2	1.2731		1.8308	1.9441	1.0928	2.3877
S3	2.7259	1.8308		3.6502	2.4321	1.3781
H4	1.0275	1.9441	3.6502		2.3828	3.6685
H5	2.1295	1.0928	2.4321	2.3828		3.3429
H6	2.6410	2.3877	1.3781	3.6685	3.3429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.820	N1	C2	H5	128.176
C2	N1	H4	114.931	C2	S3	H6	95.118
S3	C2	H5	110.004

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

using model chemistry: B3LYP/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	-0.442
2	C	-0.201
3	S	0.106
4	H	0.277
5	H	0.174
6	H	0.086

	x	y	z	Total
	-0.251	1.730	0.000	1.749
CHELPG
AIM
ESP

	x	y	z
x	5.804	1.320	0.000
y	1.320	6.577	0.000
z	0.000	0.000	2.166

<r²>	70.137
(<r²>)^1/2	8.375