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	hartrees
Energy at 0K	-317.175183
Energy at 298.15K
HF Energy	-317.175183
Nuclear repulsion energy	213.476916

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'	3588	3432	165.54	317.41	0.28	0.44
2	A'	2389	2285	13.20	274.29	0.08	0.15
3	A'	2180	2086	689.14	8.06	0.41	0.58
4	A'	1359	1300	1.09	44.75	0.18	0.30
5	A'	833	796	454.21	7.70	0.43	0.60
6	A'	661	633	2.31	17.76	0.05	0.10
7	A'	618	591	19.51	3.93	0.58	0.74
8	A'	596	570	0.52	0.41	0.65	0.79
9	A'	456	436	37.73	1.26	0.29	0.44
10	A'	175	167	7.80	0.24	0.70	0.82
11	A'	136	130	10.05	7.36	0.72	0.84
12	A"	2380	2277	35.43	175.75	0.75	0.86
13	A"	1238	1184	1.24	11.33	0.75	0.86
14	A"	748	716	78.37	0.40	0.75	0.86
15	A"	640	612	5.36	0.87	0.75	0.86
16	A"	422	404	7.11	2.68	0.75	0.86
17	A"	396	379	0.67	0.14	0.75	0.86
18	A"	134	128	0.02	8.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.060	0.000
C2	-0.005	1.272	0.000
N3	0.121	2.458	0.000
C4	-0.005	-0.760	1.241
C5	-0.005	-0.760	-1.241
N6	-0.005	-1.318	2.245
N7	-0.005	-1.318	-2.245
H8	-0.663	3.100	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3321	2.5210	1.4251	1.4251	2.5732	2.5732	3.2276
C2	1.3321		1.1924	2.3812	2.3812	3.4274	3.4274	1.9426
N3	2.5210	1.1924		3.4513	3.4513	4.3945	4.3945	1.0130
C4	1.4251	2.3812	3.4513		2.4828	1.1481	3.5305	4.1075
C5	1.4251	2.3812	3.4513	2.4828		3.5305	1.1481	4.1075
N6	2.5732	3.4274	4.3945	1.1481	3.5305		4.4894	4.9989
N7	2.5732	3.4274	4.3945	3.5305	1.1481	4.4894		4.9989
H8	3.2276	1.9426	1.0130	4.1075	4.1075	4.9989	4.9989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.964	C1	C4	N6	179.668
C1	C5	N7	179.668	C2	C1	C4	119.416
C2	C1	C5	119.416	C2	N3	H8	123.282
C4	C1	C5	121.169

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	1.270
2	C	0.172
3	N	-0.492
4	C	0.070
5	C	0.070
6	N	-0.632
7	N	-0.632
8	H	0.172

	x	y	z	Total
	-1.299	5.370	0.000	5.524
CHELPG
AIM
ESP

	x	y	z
x	5.762	0.026	0.000
y	0.026	13.076	0.000
z	0.000	0.000	10.443

<r²>	208.627
(<r²>)^1/2	14.444

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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