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	hartrees
Energy at 0K	-487.210092
Energy at 298.15K	-487.213740
HF Energy	-487.210092
Nuclear repulsion energy	93.096132

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'	3525	3098	8.19	93.06	0.28	0.43
2	A'	3376	2967	1.18	41.66	0.60	0.75
3	A'	3017	2651	9.56	58.43	0.28	0.44
4	A'	1755	1542	76.75	9.71	0.16	0.28
5	A'	1468	1290	27.43	5.12	0.09	0.17
6	A'	1338	1176	8.75	20.98	0.73	0.85
7	A'	1064	935	31.53	5.85	0.49	0.66
8	A'	847	745	41.57	4.59	0.28	0.44
9	A'	438	385	12.60	2.96	0.55	0.71
10	A"	1114	979	1.04	0.31	0.75	0.86
11	A"	746	655	42.06	3.53	0.75	0.86
12	A"	432	380	28.76	6.19	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.289	1.007
C2	0.000	0.774
S3	-0.638	-0.866
H4	1.393	2.073
H5	-0.798	1.539
H6	0.591	-1.444

	N1	C2	S3	H4	H5	H6
N1		1.3102	2.6880	1.0702	2.1537	2.5485
C2	1.3102		1.7598	1.9048	1.1058	2.2946
S3	2.6880	1.7598		3.5727	2.4110	1.3579
H4	1.0702	1.9048	3.5727		2.2550	3.6065
H5	2.1537	1.1058	2.4110	2.2550		3.2903
H6	2.5485	2.2946	1.3579	3.6065	3.2903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.542	N1	C2	H5	125.896
C2	N1	H4	105.863	C2	S3	H6	93.893
S3	C2	H5	112.561

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

using model chemistry: mPW1PW91/STO-3G

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	-0.309
2	C	-0.091
3	S	0.145
4	H	0.153
5	H	0.080
6	H	0.022

	x	y	z	Total
	-0.991	0.557	0.000	1.137
CHELPG
AIM
ESP

	x	y	z
x	3.133	0.883	0.000
y	0.883	3.904	0.000
z	0.000	0.000	0.550

<r²>	66.603
(<r²>)^1/2	8.161