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	hartrees
Energy at 0K	-189.187821
Energy at 298.15K
HF Energy	-188.935720
Nuclear repulsion energy	120.134090

Atom	x (Å)	y (Å)	z (Å)
N1	0.369	0.497	0.000
N2	-0.369	-0.497	0.000
C3	-0.369	1.759	0.000
C4	0.369	-1.759	0.000
H5	-1.447	1.599	0.000
H6	1.447	-1.599	0.000
H7	-0.062	2.325	0.879
H8	-0.062	2.325	-0.879
H9	0.062	-2.325	0.879
H10	0.062	-2.325	-0.879

	N1	N2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.2378	1.4620	2.2557	2.1244	2.3571	2.0734	2.0734	2.9712	2.9712
N2	1.2378		2.2557	1.4620	2.3571	2.1244	2.9712	2.9712	2.0734	2.0734
C3	1.4620	2.2557		3.5944	1.0896	3.8177	1.0893	1.0893	4.1993	4.1993
C4	2.2557	1.4620	3.5944		3.8177	1.0896	4.1993	4.1993	1.0893	1.0893
H5	2.1244	2.3571	1.0896	3.8177		4.3134	1.7934	1.7934	4.2951	4.2951
H6	2.3571	2.1244	3.8177	1.0896	4.3134		4.2951	4.2951	1.7934	1.7934
H7	2.0734	2.9712	1.0893	4.1993	1.7934	4.2951		1.7572	4.6513	4.9721
H8	2.0734	2.9712	1.0893	4.1993	1.7934	4.2951	1.7572		4.9721	4.6513
H9	2.9712	2.0734	4.1993	1.0893	4.2951	1.7934	4.6513	4.9721		1.7572
H10	2.9712	2.0734	4.1993	1.0893	4.2951	1.7934	4.9721	4.6513	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.075	N1	C3	H5	111.901
N1	C3	H7	107.830	N1	C3	H8	107.830
N2	N1	C3	113.075	N2	C4	H6	111.901
N2	C4	H9	107.830	N2	C4	H10	107.830
H5	C3	H7	110.789	H5	C3	H8	110.789
H6	C4	H9	110.789	H6	C4	H10	110.789
H7	C3	H8	107.529	H9	C4	H10	107.529

Number	Element	Mulliken
1	N	-0.241
2	N	-0.241
3	C	-0.692
4	C	-0.692
5	H	0.353
6	H	0.353
7	H	0.290
8	H	0.290
9	H	0.290
10	H	0.290

All results from a given calculation for CH₃NNCH₃ ((E)-1,2-Dimethyldiazene)

using model chemistry: B2PLYP/aug-cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	6.297	-0.290	0.000
y	-0.290	9.299	0.000
z	0.000	0.000	5.327

<r²>	93.596
(<r²>)^1/2	9.675

All results from a given calculation for CH3NNCH3 ((E)-1,2-Dimethyldiazene)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NNCH₃ ((E)-1,2-Dimethyldiazene)