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	hartrees
Energy at 0K	-315.465984
Energy at 298.15K
HF Energy	-315.465984
Nuclear repulsion energy	213.319729

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'	3463	3430	114.14	495.14	0.32	0.48
2	A'	2313	2291	5.46	227.32	0.12	0.21
3	A'	2182	2161	484.76	6.81	0.43	0.60
4	A'	1334	1321	3.54	37.19	0.21	0.35
5	A'	804	797	471.34	6.73	0.70	0.83
6	A'	662	656	5.21	16.42	0.10	0.19
7	A'	626	620	13.58	3.54	0.68	0.81
8	A'	581	576	0.43	0.21	0.47	0.64
9	A'	441	436	28.58	0.83	0.41	0.58
10	A'	172	171	5.19	0.19	0.70	0.83
11	A'	130	129	8.02	9.27	0.73	0.84
12	A"	2302	2280	26.43	183.05	0.75	0.86
13	A"	1238	1226	0.06	5.04	0.75	0.86
14	A"	714	707	97.37	0.98	0.75	0.86
15	A"	617	611	4.30	0.69	0.75	0.86
16	A"	421	417	9.79	4.47	0.75	0.86
17	A"	388	384	0.79	0.28	0.75	0.86
18	A"	125	124	0.11	10.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.065	0.000
C2	-0.008	1.273	0.000
N3	0.132	2.460	0.000
C4	-0.008	-0.756	1.229
C5	-0.008	-0.756	-1.229
N6	-0.008	-1.326	2.239
N7	-0.008	-1.326	-2.239
H8	-0.618	3.159	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3378	2.5289	1.4101	1.4101	2.5701	2.5701	3.2813
C2	1.3378		1.1955	2.3724	2.3724	3.4307	3.4307	1.9824
N3	2.5289	1.1955		3.4462	3.4462	4.4011	4.4011	1.0252
C4	1.4101	2.3724	3.4462		2.4578	1.1600	3.5148	4.1490
C5	1.4101	2.3724	3.4462	2.4578		3.5148	1.1600	4.1490
N6	2.5701	3.4307	4.4011	1.1600	3.5148		4.4789	5.0502
N7	2.5701	3.4307	4.4011	3.5148	1.1600	4.4789		5.0502
H8	3.2813	1.9824	1.0252	4.1490	4.1490	5.0502	5.0502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.280	C1	C4	N6	179.959
C1	C5	N7	179.959	C2	C1	C4	119.368
C2	C1	C5	119.368	C2	N3	H8	126.263
C4	C1	C5	121.264

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

using model chemistry: SVWN/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	-0.048
2	C	0.385
3	N	-0.509
4	C	0.088
5	C	0.088
6	N	-0.192
7	N	-0.192
8	H	0.380

	x	y	z	Total
	-1.390	5.576	0.000	5.747
CHELPG
AIM
ESP

	x	y	z
x	3.958	0.017	0.000
y	0.017	12.219	0.000
z	0.000	0.000	9.597

<r²>	208.119
(<r²>)^1/2	14.426

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

using model chemistry: SVWN/6-311G*

States and conformations

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