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	hartrees
Energy at 0K	-317.119071
Energy at 298.15K
HF Energy	-317.119071
Nuclear repulsion energy	212.115614

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'	3538	3538	184.70	331.50	0.28	0.44
2	A'	2413	2413	14.59	265.56	0.09	0.16
3	A'	2188	2188	671.03	9.20	0.23	0.38
4	A'	1366	1366	1.95	42.31	0.18	0.30
5	A'	832	832	418.53	11.57	0.41	0.58
6	A'	664	664	2.36	17.82	0.05	0.10
7	A'	606	606	18.61	3.88	0.56	0.72
8	A'	589	589	0.74	0.57	0.48	0.65
9	A'	444	444	41.12	1.86	0.30	0.47
10	A'	172	172	7.77	0.25	0.67	0.80
11	A'	133	133	9.28	7.39	0.72	0.84
12	A"	2407	2407	31.68	175.77	0.75	0.86
13	A"	1251	1251	2.04	10.33	0.75	0.86
14	A"	738	738	79.18	0.61	0.75	0.86
15	A"	632	632	4.87	0.70	0.75	0.86
16	A"	414	414	7.53	2.83	0.75	0.86
17	A"	389	389	0.57	0.16	0.75	0.86
18	A"	129	129	0.02	8.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.060	0.000
C2	-0.005	1.281	0.000
N3	0.126	2.475	0.000
C4	-0.005	-0.763	1.248
C5	-0.005	-0.763	-1.248
N6	-0.005	-1.328	2.257
N7	-0.005	-1.328	-2.257
H8	-0.678	3.105	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3403	2.5383	1.4325	1.4325	2.5895	2.5895	3.2350
C2	1.3403		1.2019	2.3948	2.3948	3.4500	3.4500	1.9441
N3	2.5383	1.2019		3.4733	3.4733	4.4250	4.4250	1.0209
C4	1.4325	2.3948	3.4733		2.4954	1.1569	3.5503	4.1197
C5	1.4325	2.3948	3.4733	2.4954		3.5503	1.1569	4.1197
N6	2.5895	3.4500	4.4250	1.1569	3.5503		4.5148	5.0200
N7	2.5895	3.4500	4.4250	3.5503	1.1569	4.5148		5.0200
H8	3.2350	1.9441	1.0209	4.1197	4.1197	5.0200	5.0200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.721	C1	C4	N6	179.796
C1	C5	N7	179.796	C2	C1	C4	119.428
C2	C1	C5	119.428	C2	N3	H8	121.786
C4	C1	C5	121.143

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

using model chemistry: M06-2X/aug-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	C	2.006
2	C	-0.646
3	N	-0.019
4	C	-0.490
5	C	-0.490
6	N	-0.218
7	N	-0.218
8	H	0.076

	x	y	z	Total
	-1.327	5.238	0.000	5.404
CHELPG
AIM
ESP

	x	y	z
x	5.608	0.003	0.000
y	0.003	12.981	0.000
z	0.000	0.000	10.331

<r²>	211.037
(<r²>)^1/2	14.527

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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