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	hartrees
Energy at 0K	-492.768741
Energy at 298.15K	-492.772437
HF Energy	-492.768741
Nuclear repulsion energy	93.786978

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'	3458	3337	1.99	219.00	0.31	0.48
2	A'	3055	2949	30.90	133.56	0.39	0.56
3	A'	2682	2588	0.71	111.22	0.27	0.43
4	A'	1687	1628	167.05	14.55	0.22	0.36
5	A'	1368	1320	26.59	4.14	0.13	0.22
6	A'	1190	1148	28.77	12.88	0.61	0.76
7	A'	914	882	43.86	5.46	0.50	0.67
8	A'	706	681	68.92	5.11	0.25	0.41
9	A'	421	407	15.82	3.54	0.44	0.61
10	A"	1049	1012	2.43	0.48	0.75	0.86
11	A"	728	703	66.90	3.37	0.75	0.86
12	A"	405	391	38.97	4.78	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.240	1.049
C2	0.000	0.776
S3	-0.614	-0.883
H4	1.369	2.068
H5	-0.835	1.500
H6	0.620	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.2693	2.6775	1.0274	2.1229	2.5725
C2	1.2693		1.7687	1.8826	1.1053	2.3085
S3	2.6775	1.7687		3.5555	2.3931	1.3578
H4	1.0274	1.8826	3.5555		2.2757	3.5949
H5	2.1229	1.1053	2.3931	2.2757		3.2875
H6	2.5725	2.3085	1.3578	3.5949	3.2875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.757	N1	C2	H5	126.622
C2	N1	H4	109.659	C2	S3	H6	94.264
S3	C2	H5	110.621

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

using model chemistry: B3PW91/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	-0.181
2	C	-0.059
3	S	-0.047
4	H	0.106
5	H	0.065
6	H	0.115

	x	y	z	Total
	-0.555	1.114	0.000	1.245
CHELPG
AIM
ESP

	x	y	z
x	5.724	1.167	0.000
y	1.167	6.637	0.000
z	0.000	0.000	2.428

<r²>	67.552
(<r²>)^1/2	8.219