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	hartrees
Energy at 0K	-317.155159
Energy at 298.15K
HF Energy	-317.155159
Nuclear repulsion energy	213.245469

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'	3552	3400	140.91	381.87	0.30	0.46
2	A'	2354	2254	8.33	283.03	0.09	0.16
3	A'	2170	2078	604.00	8.91	0.37	0.53
4	A'	1342	1285	1.84	43.26	0.18	0.30
5	A'	827	792	446.24	7.26	0.46	0.63
6	A'	660	631	2.62	18.88	0.06	0.11
7	A'	609	583	13.08	3.21	0.60	0.75
8	A'	591	566	0.43	0.53	0.59	0.74
9	A'	450	431	31.50	1.24	0.27	0.42
10	A'	176	168	7.36	0.19	0.66	0.79
11	A'	136	130	9.60	7.83	0.72	0.84
12	A"	2342	2242	33.00	191.28	0.75	0.86
13	A"	1229	1176	0.88	10.68	0.75	0.86
14	A"	736	705	77.80	0.63	0.75	0.86
15	A"	632	605	4.71	0.69	0.75	0.86
16	A"	420	402	7.40	2.63	0.75	0.86
17	A"	395	378	0.65	0.17	0.75	0.86
18	A"	133	127	0.00	8.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.060	0.000
C2	-0.007	1.276	0.000
N3	0.128	2.462	0.000
C4	-0.007	-0.759	1.238
C5	-0.007	-0.759	-1.238
N6	-0.007	-1.324	2.243
N7	-0.007	-1.324	-2.243
H8	-0.643	3.122	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3360	2.5262	1.4218	1.4218	2.5742	2.5742	3.2458
C2	1.3360		1.1942	2.3820	2.3820	3.4333	3.4333	1.9533
N3	2.5262	1.1942		3.4538	3.4538	4.4026	4.4026	1.0155
C4	1.4218	2.3820	3.4538		2.4762	1.1524	3.5263	4.1237
C5	1.4218	2.3820	3.4538	2.4762		3.5263	1.1524	4.1237
N6	2.5742	3.4333	4.4026	1.1524	3.5263		4.4854	5.0204
N7	2.5742	3.4333	4.4026	3.5263	1.1524	4.4854		5.0204
H8	3.2458	1.9533	1.0155	4.1237	4.1237	5.0204	5.0204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.509	C1	C4	N6	179.897
C1	C5	N7	179.897	C2	C1	C4	119.445
C2	C1	C5	119.445	C2	N3	H8	124.056
C4	C1	C5	121.111

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	1.008
2	C	0.687
3	N	-1.036
4	C	0.652
5	C	0.652
6	N	-1.097
7	N	-1.097
8	H	0.230

	x	y	z	Total
	-1.260	5.385	0.000	5.531
CHELPG
AIM
ESP

	x	y	z
x	5.661	0.032	0.000
y	0.032	13.226	0.000
z	0.000	0.000	10.621

<r²>	208.907
(<r²>)^1/2	14.454

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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