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	hartrees
Energy at 0K	-317.143077
Energy at 298.15K
HF Energy	-317.143077
Nuclear repulsion energy	213.072457

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'	3566	3566	150.40	366.79	0.32	0.48
2	A'	2421	2421	12.81	199.08	0.11	0.20
3	A'	2196	2196	661.59	8.98	0.27	0.43
4	A'	1366	1366	2.34	42.42	0.21	0.35
5	A'	827	827	493.71	9.68	0.73	0.85
6	A'	663	663	2.83	12.62	0.10	0.18
7	A'	630	630	25.22	6.18	0.67	0.80
8	A'	601	601	0.64	0.08	0.56	0.71
9	A'	459	459	47.81	1.56	0.48	0.65
10	A'	174	174	6.38	0.32	0.73	0.84
11	A'	137	137	8.37	8.75	0.73	0.85
12	A"	2414	2414	27.69	159.70	0.75	0.86
13	A"	1248	1248	1.47	8.00	0.75	0.86
14	A"	756	756	100.82	0.84	0.75	0.86
15	A"	642	642	4.74	1.27	0.75	0.86
16	A"	434	434	9.38	6.20	0.75	0.86
17	A"	403	403	0.63	0.25	0.75	0.86
18	A"	133	133	0.00	10.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	-0.059	0.000
C2	-0.004	1.276	0.000
N3	0.119	2.464	0.000
C4	-0.004	-0.761	1.243
C5	-0.004	-0.761	-1.243
N6	-0.004	-1.323	2.246
N7	-0.004	-1.323	-2.246
H8	-0.669	3.108	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3350	2.5262	1.4281	1.4281	2.5776	2.5776	3.2359
C2	1.3350		1.1945	2.3870	2.3870	3.4355	3.4355	1.9487
N3	2.5262	1.1945		3.4594	3.4594	4.4053	4.4053	1.0171
C4	1.4281	2.3870	3.4594		2.4865	1.1495	3.5343	4.1184
C5	1.4281	2.3870	3.4594	2.4865		3.5343	1.1495	4.1184
N6	2.5776	3.4355	4.4053	1.1495	3.5343		4.4923	5.0124
N7	2.5776	3.4355	4.4053	3.5343	1.1495	4.4923		5.0124
H8	3.2359	1.9487	1.0171	4.1184	4.1184	5.0124	5.0124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.092	C1	C4	N6	179.780
C1	C5	N7	179.780	C2	C1	C4	119.475
C2	C1	C5	119.475	C2	N3	H8	123.352
C4	C1	C5	121.050

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

using model chemistry: M06-2X/6-311G*

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	-0.058
2	C	0.434
3	N	-0.554
4	C	0.143
5	C	0.143
6	N	-0.244
7	N	-0.244
8	H	0.382

	x	y	z	Total
	-1.500	5.335	0.000	5.542
CHELPG
AIM
ESP

	x	y	z
x	3.884	-0.035	0.000
y	-0.035	11.683	0.000
z	0.000	0.000	8.925

<r²>	209.176
(<r²>)^1/2	14.463

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

using model chemistry: M06-2X/6-311G*

States and conformations

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