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	hartrees
Energy at 0K	-492.780650
Energy at 298.15K	-492.784337
HF Energy	-492.780650
Nuclear repulsion energy	93.802579

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'	3482	3359	5.54	195.31	0.29	0.45
2	A'	3067	2958	24.05	124.87	0.37	0.54
3	A'	2672	2577	1.53	105.49	0.17	0.29
4	A'	1666	1607	195.19	26.03	0.20	0.34
5	A'	1366	1317	21.61	2.39	0.09	0.16
6	A'	1194	1151	26.67	12.61	0.40	0.57
7	A'	913	881	50.35	5.86	0.17	0.29
8	A'	709	684	72.32	6.66	0.09	0.17
9	A'	421	406	17.86	3.59	0.28	0.44
10	A"	1045	1008	1.79	0.29	0.75	0.86
11	A"	731	705	76.51	1.56	0.75	0.86
12	A"	390	376	29.92	0.07	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.239	1.054
C2	0.000	0.773
S3	-0.615	-0.883
H4	1.374	2.068
H5	-0.826	1.502
H6	0.614	-1.461

	N1	C2	S3	H4	H5	H6
N1		1.2707	2.6807	1.0230	2.1131	2.5915
C2	1.2707		1.7655	1.8882	1.1020	2.3164
S3	2.6807	1.7655		3.5580	2.3942	1.3578
H4	1.0230	1.8882	3.5580		2.2711	3.6099
H5	2.1131	1.1020	2.3942	2.2711		3.2945
H6	2.5915	2.3164	1.3578	3.6099	3.2945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.159	N1	C2	H5	125.745
C2	N1	H4	110.347	C2	S3	H6	94.847
S3	C2	H5	111.097

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.351
2	C	0.366
3	S	0.081
4	H	0.012
5	H	-0.267
6	H	0.159

	x	y	z	Total
	-0.836	1.037	0.000	1.332
CHELPG
AIM
ESP

	x	y	z
x	7.008	1.334	0.000
y	1.334	7.782	0.000
z	0.000	0.000	4.741

<r²>	68.006
(<r²>)^1/2	8.247