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	hartrees
Energy at 0K	-317.169977
Energy at 298.15K
HF Energy	-317.169977
Nuclear repulsion energy	213.170191

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'	3550	3550	137.82	398.78	0.30	0.46
2	A'	2356	2356	8.06	251.45	0.11	0.19
3	A'	2171	2171	593.27	8.63	0.34	0.51
4	A'	1343	1343	2.06	43.38	0.18	0.31
5	A'	832	832	449.83	5.67	0.68	0.81
6	A'	660	660	2.59	16.89	0.07	0.13
7	A'	616	616	13.08	3.71	0.63	0.78
8	A'	594	594	0.49	0.32	0.55	0.71
9	A'	450	450	31.34	1.12	0.34	0.51
10	A'	177	177	7.31	0.18	0.68	0.81
11	A'	136	136	9.30	8.57	0.73	0.84
12	A"	2344	2344	31.13	186.74	0.75	0.86
13	A"	1231	1231	0.91	9.37	0.75	0.86
14	A"	736	736	79.76	0.65	0.75	0.86
15	A"	634	634	4.72	0.84	0.75	0.86
16	A"	422	422	7.61	3.78	0.75	0.86
17	A"	397	397	0.60	0.24	0.75	0.86
18	A"	132	132	0.00	9.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.061	0.000
C2	-0.007	1.276	0.000
N3	0.128	2.463	0.000
C4	-0.007	-0.760	1.239
C5	-0.007	-0.760	-1.239
N6	-0.007	-1.324	2.244
N7	-0.007	-1.324	-2.244
H8	-0.645	3.120	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3368	2.5271	1.4224	1.4224	2.5752	2.5752	3.2446
C2	1.3368		1.1944	2.3831	2.3831	3.4344	3.4344	1.9518
N3	2.5271	1.1944		3.4551	3.4551	4.4037	4.4037	1.0151
C4	1.4224	2.3831	3.4551		2.4776	1.1527	3.5283	4.1229
C5	1.4224	2.3831	3.4551	2.4776		3.5283	1.1527	4.1229
N6	2.5752	3.4344	4.4037	1.1527	3.5283		4.4882	5.0195
N7	2.5752	3.4344	4.4037	3.5283	1.1527	4.4882		5.0195
H8	3.2446	1.9518	1.0151	4.1229	4.1229	5.0195	5.0195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.534	C1	C4	N6	179.865
C1	C5	N7	179.865	C2	C1	C4	119.433
C2	C1	C5	119.433	C2	N3	H8	123.910
C4	C1	C5	121.134

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

using model chemistry: B3PW91/Def2TZVPP

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	0.221
2	C	0.082
3	N	-0.105
4	C	-0.236
5	C	-0.236
6	N	0.022
7	N	0.022
8	H	0.231

	x	y	z	Total
	-1.284	5.390	0.000	5.541
CHELPG
AIM
ESP

	x	y	z
x	5.031	0.014	0.000
y	0.014	12.749	0.000
z	0.000	0.000	10.158

<r²>	208.936
(<r²>)^1/2	14.455

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

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