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	hartrees
Energy at 0K	-313.092071
Energy at 298.15K
HF Energy	-313.092071
Nuclear repulsion energy	208.098957

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'	3570	3570	64.85	316.87	0.32	0.49
2	A'	2476	2476	1.45	109.17	0.11	0.20
3	A'	2249	2249	229.38	10.93	0.18	0.30
4	A'	1385	1385	0.56	34.45	0.23	0.38
5	A'	972	972	385.64	26.41	0.65	0.79
6	A'	673	673	0.44	6.94	0.10	0.17
7	A'	646	646	12.54	7.75	0.72	0.84
8	A'	608	608	0.00	0.02	0.74	0.85
9	A'	424	424	20.31	2.20	0.48	0.65
10	A'	180	180	6.69	0.47	0.70	0.82
11	A'	137	137	5.02	5.43	0.72	0.84
12	A"	2468	2468	12.26	91.80	0.75	0.86
13	A"	1247	1247	0.74	6.01	0.75	0.86
14	A"	795	795	73.32	5.85	0.75	0.86
15	A"	635	635	0.11	0.77	0.75	0.86
16	A"	409	409	7.21	3.19	0.75	0.86
17	A"	399	399	0.58	0.90	0.75	0.86
18	A"	132	132	0.05	7.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.041	0.000
C2	-0.015	1.302	0.000
N3	0.179	2.531	0.000
C4	-0.015	-0.772	1.259
C5	-0.015	-0.772	-1.259
N6	-0.015	-1.368	2.286
N7	-0.015	-1.368	-2.286
H8	-0.697	3.139	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3426	2.5796	1.4558	1.4558	2.6434	2.6434	3.2522
C2	1.3426		1.2449	2.4260	2.4260	3.5149	3.5149	1.9597
N3	2.5796	1.2449		3.5406	3.5406	4.5245	4.5245	1.0661
C4	1.4558	2.4260	3.5406		2.5176	1.1876	3.5944	4.1650
C5	1.4558	2.4260	3.5406	2.5176		3.5944	1.1876	4.1650
N6	2.6434	3.5149	4.5245	1.1876	3.5944		4.5716	5.0997
N7	2.6434	3.5149	4.5245	3.5944	1.1876	4.5716		5.0997
H8	3.2522	1.9597	1.0661	4.1650	4.1650	5.0997	5.0997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	171.026	C1	C4	N6	179.984
C1	C5	N7	179.984	C2	C1	C4	120.155
C2	C1	C5	120.155	C2	N3	H8	115.774
C4	C1	C5	119.690

All results from a given calculation for HN=C=C(CN)₂ (Dicyanoketenimine)

using model chemistry: M06-2X/STO-3G

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	C	-0.055
2	C	0.196
3	N	-0.240
4	C	0.084
5	C	0.084
6	N	-0.157
7	N	-0.157
8	H	0.245

	x	y	z	Total
	-1.511	4.152	0.000	4.419
CHELPG
AIM
ESP

	x	y	z
x	1.451	-0.224	0.000
y	-0.224	8.626	0.000
z	0.000	0.000	5.371

<r²>	215.082
(<r²>)^1/2	14.666

All results from a given calculation for HN=C=C(CN)2 (Dicyanoketenimine)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for HN=C=C(CN)₂ (Dicyanoketenimine)