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	hartrees
Energy at 0K	-492.852983
Energy at 298.15K	-492.856688
HF Energy	-492.852983
Nuclear repulsion energy	94.164583

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'	3510	3510	7.01	194.93	0.28	0.44
2	A'	3089	3089	23.42	123.00	0.36	0.53
3	A'	2694	2694	2.08	106.94	0.17	0.28
4	A'	1687	1687	196.81	27.13	0.21	0.34
5	A'	1374	1374	21.34	2.36	0.11	0.20
6	A'	1197	1197	25.97	12.51	0.37	0.54
7	A'	915	915	51.92	6.32	0.15	0.26
8	A'	718	718	69.76	6.83	0.08	0.14
9	A'	419	419	18.66	3.22	0.30	0.46
10	A"	1057	1057	1.97	0.30	0.75	0.86
11	A"	736	736	74.82	1.54	0.75	0.86
12	A"	397	397	28.80	0.11	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.236	1.046
C2	0.000	0.770
S3	-0.614	-0.878
H4	1.374	2.056
H5	-0.818	1.502
H6	0.613	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.2667	2.6691	1.0200	2.1044	2.5698
C2	1.2667		1.7586	1.8820	1.0980	2.3006
S3	2.6691	1.7586		3.5442	2.3892	1.3528
H4	1.0200	1.8820	3.5442		2.2605	3.5854
H5	2.1044	1.0980	2.3892	2.2605		3.2787
H6	2.5698	2.3006	1.3528	3.5854	3.2787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.007	N1	C2	H5	125.579
C2	N1	H4	110.308	C2	S3	H6	94.460
S3	C2	H5	111.415

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

using model chemistry: B1B95/daug-cc-pVDZ

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	0.074
2	C	0.499
3	S	0.113
4	H	-0.184
5	H	-0.608
6	H	0.106

	x	y	z	Total
	-0.843	1.050	0.000	1.346
CHELPG
AIM
ESP

	x	y	z
x	7.058	1.296	0.000
y	1.296	7.792	0.000
z	0.000	0.000	4.845

<r²>	67.563
(<r²>)^1/2	8.220