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	hartrees
Energy at 0K	-317.146594
Energy at 298.15K
HF Energy	-317.146594
Nuclear repulsion energy	213.079027

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'	3556	3556	185.56	357.95	0.31	0.47
2	A'	2421	2421	12.80	198.44	0.11	0.20
3	A'	2197	2197	663.44	8.72	0.30	0.46
4	A'	1366	1366	1.83	42.23	0.21	0.35
5	A'	810	810	442.67	9.13	0.73	0.85
6	A'	663	663	2.70	12.57	0.10	0.19
7	A'	628	628	29.08	6.33	0.66	0.80
8	A'	601	601	0.71	0.08	0.57	0.73
9	A'	456	456	51.54	1.70	0.47	0.64
10	A'	173	173	6.44	0.31	0.72	0.84
11	A'	137	137	8.40	8.71	0.73	0.85
12	A"	2414	2414	27.60	158.64	0.75	0.86
13	A"	1248	1248	1.46	7.87	0.75	0.86
14	A"	746	746	91.57	0.77	0.75	0.86
15	A"	642	642	5.39	1.24	0.75	0.86
16	A"	433	433	9.05	6.24	0.75	0.86
17	A"	403	403	0.74	0.26	0.75	0.86
18	A"	133	133	0.00	9.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	-0.059	0.000
C2	-0.003	1.276	0.000
N3	0.115	2.465	0.000
C4	-0.003	-0.761	1.243
C5	-0.003	-0.761	-1.243
N6	-0.003	-1.323	2.246
N7	-0.003	-1.323	-2.246
H8	-0.684	3.096	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3350	2.5265	1.4281	1.4281	2.5776	2.5776	3.2275
C2	1.3350		1.1946	2.3869	2.3869	3.4353	3.4353	1.9430
N3	2.5265	1.1946		3.4595	3.4595	4.4054	4.4054	1.0179
C4	1.4281	2.3869	3.4595		2.4867	1.1495	3.5346	4.1096
C5	1.4281	2.3869	3.4595	2.4867		3.5346	1.1495	4.1096
N6	2.5776	3.4353	4.4054	1.1495	3.5346		4.4927	5.0037
N7	2.5776	3.4353	4.4054	3.5346	1.1495	4.4927		5.0037
H8	3.2275	1.9430	1.0179	4.1096	4.1096	5.0037	5.0037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.319	C1	C4	N6	179.781
C1	C5	N7	179.781	C2	C1	C4	119.467
C2	C1	C5	119.467	C2	N3	H8	122.645
C4	C1	C5	121.065

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	-0.045
2	C	0.365
3	N	-0.395
4	C	0.143
5	C	0.143
6	N	-0.244
7	N	-0.244
8	H	0.278

	x	y	z	Total
	-1.452	5.303	0.000	5.498
CHELPG
AIM
ESP

	x	y	z
x	3.912	-0.058	0.000
y	-0.058	11.658	0.000
z	0.000	0.000	8.946

<r²>	209.146
(<r²>)^1/2	14.462

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)