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	hartrees
Energy at 0K	-492.704531
Energy at 298.15K	-492.708208
HF Energy	-492.704531
Nuclear repulsion energy	92.572565

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'	3503	3503	1.10	226.30	0.32	0.49
2	A'	3143	3143	24.89	119.66	0.43	0.60
3	A'	2567	2567	6.81	128.62	0.36	0.53
4	A'	1703	1703	164.71	8.27	0.24	0.39
5	A'	1398	1398	20.58	10.86	0.19	0.32
6	A'	1169	1169	62.79	17.66	0.75	0.85
7	A'	919	919	63.21	8.40	0.70	0.82
8	A'	681	681	96.07	8.39	0.29	0.45
9	A'	432	432	14.19	5.65	0.46	0.63
10	A"	1093	1093	2.88	0.07	0.75	0.86
11	A"	752	752	117.94	3.95	0.75	0.86
12	A"	382	382	67.31	3.64	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.245	1.060
C2	0.000	0.807
S3	-0.624	-0.897
H4	1.485	2.055
H5	-0.825	1.521
H6	0.614	-1.483

	N1	C2	S3	H4	H5	H6
N1		1.2707	2.7067	1.0236	2.1209	2.6197
C2	1.2707		1.8150	1.9400	1.0912	2.3705
S3	2.7067	1.8150		3.6285	2.4269	1.3699
H4	1.0236	1.9400	3.6285		2.3710	3.6433
H5	2.1209	1.0912	2.4269	2.3710		3.3309
H6	2.6197	2.3705	1.3699	3.6433	3.3309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.607	N1	C2	H5	127.618
C2	N1	H4	115.049	C2	S3	H6	95.175
S3	C2	H5	110.775

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

using model chemistry: wB97X-D/6-31G

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	-0.467
2	C	-0.235
3	S	0.104
4	H	0.297
5	H	0.202
6	H	0.099

	x	y	z	Total
	-0.232	1.845	0.000	1.859
CHELPG
AIM
ESP

	x	y	z
x	5.742	1.244	0.000
y	1.244	6.303	0.000
z	0.000	0.000	2.170

<r²>	69.363
(<r²>)^1/2	8.328