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	hartrees
Energy at 0K	-492.817958
Energy at 298.15K	-492.821623
HF Energy	-492.817958
Nuclear repulsion energy	93.573031

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'	3375	3375	0.70	226.43	0.34	0.51
2	A'	2974	2974	53.72	142.09	0.43	0.60
3	A'	2574	2574	1.05	117.15	0.32	0.49
4	A'	1615	1615	171.63	10.76	0.23	0.37
5	A'	1366	1366	25.62	5.79	0.14	0.25
6	A'	1195	1195	30.61	13.84	0.60	0.75
7	A'	922	922	50.92	5.54	0.47	0.64
8	A'	674	674	83.15	6.79	0.27	0.43
9	A'	428	428	14.07	3.63	0.48	0.65
10	A"	1017	1017	2.97	0.74	0.75	0.86
11	A"	715	715	84.09	3.53	0.75	0.86
12	A"	400	400	44.27	4.52	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.242	1.054
C2	0.000	0.779
S3	-0.616	-0.885
H4	1.378	2.070
H5	-0.833	1.499
H6	0.616	-1.452

	N1	C2	S3	H4	H5	H6
N1		1.2724	2.6861	1.0252	2.1225	2.5830
C2	1.2724		1.7749	1.8885	1.1012	2.3148
S3	2.6861	1.7749		3.5655	2.3948	1.3566
H4	1.0252	1.8885	3.5655		2.2837	3.6036
H5	2.1225	1.1012	2.3948	2.2837		3.2883
H6	2.5830	2.3148	1.3566	3.6036	3.2883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.783	N1	C2	H5	126.669
C2	N1	H4	110.097	C2	S3	H6	94.380
S3	C2	H5	110.548

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

using model chemistry: B97D3/6-311G*

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	-0.449
2	C	-0.160
3	S	-0.051
4	H	0.280
5	H	0.209
6	H	0.171

	x	y	z	Total
	-0.595	1.177	0.000	1.319
CHELPG
AIM
ESP

	x	y	z
x	6.125	1.359	0.000
y	1.359	6.980	0.000
z	0.000	0.000	2.647

<r²>	68.151
(<r²>)^1/2	8.255