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	hartrees
Energy at 0K	-492.844470
Energy at 298.15K	-492.848124
HF Energy	-492.844470
Nuclear repulsion energy	93.961725

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'	3402	3358	2.54	203.78	0.31	0.48
2	A'	2974	2936	34.94	134.70	0.39	0.56
3	A'	2626	2592	1.00	100.95	0.18	0.31
4	A'	1601	1580	186.05	22.89	0.21	0.35
5	A'	1344	1326	18.66	2.52	0.11	0.20
6	A'	1171	1156	28.48	12.30	0.42	0.59
7	A'	908	896	51.73	5.98	0.14	0.25
8	A'	682	673	72.79	7.52	0.11	0.20
9	A'	420	414	15.30	4.00	0.30	0.47
10	A"	1016	1003	1.52	0.48	0.75	0.86
11	A"	711	702	74.88	1.70	0.75	0.86
12	A"	392	387	26.03	0.24	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.238	1.058
C2	0.000	0.767
S3	-0.613	-0.882
H4	1.370	2.072
H5	-0.829	1.488
H6	0.604	-1.462

	N1	C2	S3	H4	H5	H6
N1		1.2717	2.6811	1.0228	2.1117	2.5986
C2	1.2717		1.7593	1.8919	1.0985	2.3099
S3	2.6811	1.7593		3.5577	2.3793	1.3482
H4	1.0228	1.8919	3.5577		2.2757	3.6164
H5	2.1117	1.0985	2.3793	2.2757		3.2797
H6	2.5986	2.3099	1.3482	3.6164	3.2797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.595	N1	C2	H5	125.816
C2	N1	H4	110.615	C2	S3	H6	95.114
S3	C2	H5	110.589

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.692
2	C	0.423
3	S	-0.205
4	H	0.170
5	H	0.133
6	H	0.171

	x	y	z	Total
	-0.899	0.919	0.000	1.286
CHELPG
AIM
ESP

	x	y	z
x	7.105	1.409	0.000
y	1.409	7.939	0.000
z	0.000	0.000	4.777

<r²>	67.930
(<r²>)^1/2	8.242