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	hartrees
Energy at 0K	-492.808951
Energy at 298.15K	-492.812662
HF Energy	-492.808951
Nuclear repulsion energy	94.189002

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'	3526	3355	1.15	196.67	0.32	0.48
2	A'	3097	2947	29.43	107.87	0.41	0.58
3	A'	2736	2603	0.12	105.62	0.33	0.49
4	A'	1710	1627	165.82	15.43	0.23	0.38
5	A'	1402	1334	22.68	6.36	0.18	0.31
6	A'	1209	1150	32.09	14.96	0.70	0.82
7	A'	938	893	53.51	6.17	0.62	0.77
8	A'	723	688	73.79	4.91	0.26	0.42
9	A'	430	410	17.43	3.41	0.47	0.64
10	A"	1070	1018	3.19	0.30	0.75	0.86
11	A"	741	705	77.01	4.95	0.75	0.86
12	A"	398	379	44.21	1.13	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.237	1.044
C2	0.000	0.773
S3	-0.613	-0.878
H4	1.374	2.055
H5	-0.824	1.496
H6	0.604	-1.449

	N1	C2	S3	H4	H5	H6
N1		1.2658	2.6678	1.0196	2.1092	2.5725
C2	1.2658		1.7617	1.8786	1.0955	2.3031
S3	2.6678	1.7617		3.5426	2.3831	1.3443
H4	1.0196	1.8786	3.5426		2.2677	3.5874
H5	2.1092	1.0955	2.3831	2.2677		3.2726
H6	2.5725	2.3031	1.3443	3.5874	3.2726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.725	N1	C2	H5	126.403
C2	N1	H4	110.103	C2	S3	H6	94.766
S3	C2	H5	110.872

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

using model chemistry: mPW1PW91/6-31G**

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	-0.488
2	C	-0.066
3	S	0.027
4	H	0.262
5	H	0.157
6	H	0.109

	x	y	z	Total
	-0.598	1.247	0.000	1.383
CHELPG
AIM
ESP

	x	y	z
x	5.660	1.241	0.000
y	1.241	6.361	0.000
z	0.000	0.000	2.614

<r²>	67.220
(<r²>)^1/2	8.199