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	hartrees
Energy at 0K	-490.303736
Energy at 298.15K	-490.307377
HF Energy	-490.303736
Nuclear repulsion energy	92.391719

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'	3374	3220	0.13	251.58	0.31	0.48
2	A'	3116	2975	25.26	107.55	0.47	0.64
3	A'	2512	2398	3.99	109.45	0.36	0.53
4	A'	1684	1608	143.11	5.33	0.19	0.32
5	A'	1374	1312	23.21	8.29	0.18	0.31
6	A'	1165	1112	78.06	18.60	0.74	0.85
7	A'	911	869	57.37	9.76	0.70	0.82
8	A'	634	605	105.65	10.84	0.33	0.50
9	A'	416	397	9.22	5.62	0.47	0.64
10	A"	1083	1034	1.17	0.32	0.75	0.86
11	A"	746	712	106.92	3.72	0.75	0.86
12	A"	386	368	63.40	7.53	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.240	1.061
C2	0.000	0.819
S3	-0.622	-0.904
H4	1.477	2.065
H5	-0.842	1.513
H6	0.632	-1.455

	N1	C2	S3	H4	H5	H6
N1		1.2635	2.7071	1.0320	2.1305	2.5884
C2	1.2635		1.8324	1.9322	1.0907	2.3609
S3	2.7071	1.8324		3.6363	2.4273	1.3698
H4	1.0320	1.9322	3.6363		2.3835	3.6204
H5	2.1305	1.0907	2.4273	2.3835		3.3141
H6	2.5884	2.3609	1.3698	3.6204	3.3141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.850	N1	C2	H5	129.495
C2	N1	H4	114.275	C2	S3	H6	93.882
S3	C2	H5	109.655

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

using model chemistry: mPW1PW91/3-21G

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	-0.534
2	C	-0.245
3	S	0.105
4	H	0.296
5	H	0.250
6	H	0.128

	x	y	z	Total
	0.012	1.844	0.000	1.844
CHELPG
AIM
ESP

	x	y	z
x	5.395	1.198	0.000
y	1.198	6.158	0.000
z	0.000	0.000	1.751

<r²>	69.520
(<r²>)^1/2	8.338