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	hartrees
Energy at 0K	-317.170720
Energy at 298.15K
HF Energy	-317.170720
Nuclear repulsion energy	213.213861

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'	3573	3418	136.90	401.25	0.31	0.48
2	A'	2382	2279	9.82	215.30	0.12	0.21
3	A'	2193	2098	591.69	7.82	0.38	0.55
4	A'	1357	1298	2.93	42.11	0.21	0.35
5	A'	835	798	452.35	7.61	0.75	0.86
6	A'	665	636	2.91	13.85	0.10	0.18
7	A'	631	604	18.32	5.80	0.68	0.81
8	A'	600	574	0.49	0.11	0.44	0.61
9	A'	454	434	36.22	1.21	0.42	0.59
10	A'	177	170	6.43	0.22	0.71	0.83
11	A'	138	132	8.56	9.03	0.73	0.84
12	A"	2372	2270	28.88	173.18	0.75	0.86
13	A"	1246	1192	1.17	7.68	0.75	0.86
14	A"	742	710	89.88	0.81	0.75	0.86
15	A"	640	612	4.06	1.09	0.75	0.86
16	A"	431	412	8.75	5.81	0.75	0.86
17	A"	401	384	0.55	0.28	0.75	0.86
18	A"	134	128	0.00	10.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.060	0.000
C2	-0.005	1.276	0.000
N3	0.124	2.464	0.000
C4	-0.005	-0.759	1.238
C5	-0.005	-0.759	-1.238
N6	-0.005	-1.324	2.243
N7	-0.005	-1.324	-2.243
H8	-0.661	3.108	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3361	2.5275	1.4216	1.4216	2.5745	2.5745	3.2350
C2	1.3361		1.1951	2.3821	2.3821	3.4338	3.4338	1.9457
N3	2.5275	1.1951		3.4553	3.4553	4.4043	4.4043	1.0153
C4	1.4216	2.3821	3.4553		2.4756	1.1530	3.5262	4.1129
C5	1.4216	2.3821	3.4553	2.4756		3.5262	1.1530	4.1129
N6	2.5745	3.4338	4.4043	1.1530	3.5262		4.4858	5.0102
N7	2.5745	3.4338	4.4043	3.5262	1.1530	4.4858		5.0102
H8	3.2350	1.9457	1.0153	4.1129	4.1129	5.0102	5.0102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.797	C1	C4	N6	179.879
C1	C5	N7	179.879	C2	C1	C4	119.458
C2	C1	C5	119.458	C2	N3	H8	123.135
C4	C1	C5	121.083

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

using model chemistry: mPW1PW91/6-311G**

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	-0.007
2	C	0.359
3	N	-0.388
4	C	0.142
5	C	0.142
6	N	-0.254
7	N	-0.254
8	H	0.261

	x	y	z	Total
	-1.400	5.355	0.000	5.535
CHELPG
AIM
ESP

	x	y	z
x	3.942	-0.028	0.000
y	-0.028	11.857	0.000
z	0.000	0.000	9.184

<r²>	208.635
(<r²>)^1/2	14.444

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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