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	hartrees
Energy at 0K	-313.008526
Energy at 298.15K
HF Energy	-313.008526
Nuclear repulsion energy	207.211894

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	41.70	319.15	0.32	0.49
2	A'	2416	2416	1.57	111.65	0.11	0.20
3	A'	2206	2206	202.52	8.98	0.17	0.29
4	A'	1360	1360	0.64	35.32	0.24	0.38
5	A'	994	994	372.02	23.54	0.67	0.80
6	A'	665	665	0.35	7.27	0.09	0.17
7	A'	621	621	9.33	7.97	0.71	0.83
8	A'	596	596	0.05	0.03	0.66	0.79
9	A'	408	408	16.89	1.96	0.43	0.60
10	A'	176	176	6.30	0.41	0.69	0.82
11	A'	135	135	4.89	5.66	0.72	0.84
12	A"	2408	2408	12.91	95.44	0.75	0.86
13	A"	1230	1230	0.90	6.15	0.75	0.86
14	A"	785	785	71.74	6.06	0.75	0.86
15	A"	624	624	0.05	0.59	0.75	0.86
16	A"	396	396	6.27	3.13	0.75	0.86
17	A"	383	383	0.73	1.03	0.75	0.86
18	A"	130	130	0.05	7.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.043	0.000
C2	-0.019	1.306	0.000
N3	0.199	2.539	0.000
C4	-0.019	-0.774	1.263
C5	-0.019	-0.774	-1.263
N6	-0.019	-1.372	2.298
N7	-0.019	-1.372	-2.298
H8	-0.676	3.152	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3484	2.5907	1.4598	1.4598	2.6546	2.6546	3.2615
C2	1.3484		1.2522	2.4336	2.4336	3.5283	3.5283	1.9596
N3	2.5907	1.2522		3.5525	3.5525	4.5409	4.5409	1.0684
C4	1.4598	2.4336	3.5525		2.5265	1.1948	3.6111	4.1765
C5	1.4598	2.4336	3.5525	2.5265		3.6111	1.1948	4.1765
N6	2.6546	3.5283	4.5409	1.1948	3.6111		4.5961	5.1162
N7	2.6546	3.5283	4.5409	3.6111	1.1948	4.5961		5.1162
H8	3.2615	1.9596	1.0684	4.1765	4.1765	5.1162	5.1162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	169.970	C1	C4	N6	179.915
C1	C5	N7	179.915	C2	C1	C4	120.078
C2	C1	C5	120.078	C2	N3	H8	114.997
C4	C1	C5	119.845

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

using model chemistry: wB97X-D/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	-0.047
2	C	0.191
3	N	-0.235
4	C	0.079
5	C	0.079
6	N	-0.155
7	N	-0.155
8	H	0.244

	x	y	z	Total
	-1.477	4.166	0.000	4.420
CHELPG
AIM
ESP

	x	y	z
x	1.474	-0.174	0.000
y	-0.174	8.741	0.000
z	0.000	0.000	5.509

<r²>	216.603
(<r²>)^1/2	14.717

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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