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	hartrees
Energy at 0K	-315.337101
Energy at 298.15K
HF Energy	-315.337101
Nuclear repulsion energy	213.945994

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'	3797	3433	256.16	245.73	0.30	0.46
2	A'	2600	2351	31.00	239.01	0.09	0.17
3	A'	2282	2064	990.18	10.25	0.69	0.81
4	A'	1448	1309	0.41	50.97	0.18	0.31
5	A'	854	772	512.34	9.25	0.75	0.86
6	A'	694	627	3.03	13.16	0.07	0.13
7	A'	677	612	40.68	9.49	0.59	0.74
8	A'	647	585	0.66	0.36	0.54	0.70
9	A'	489	442	63.06	1.47	0.35	0.52
10	A'	188	170	9.35	0.26	0.69	0.82
11	A'	151	137	10.95	9.32	0.72	0.84
12	A"	2594	2345	58.04	155.34	0.75	0.86
13	A"	1317	1191	5.33	8.90	0.75	0.86
14	A"	808	730	112.96	0.03	0.75	0.86
15	A"	691	625	5.05	2.43	0.75	0.86
16	A"	471	426	10.41	7.93	0.75	0.86
17	A"	435	394	0.71	0.43	0.75	0.86
18	A"	149	135	0.17	9.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	-0.055	0.000
C2	-0.000	1.275	0.000
N3	0.101	2.455	0.000
C4	-0.000	-0.763	1.247
C5	-0.000	-0.763	-1.247
N6	-0.000	-1.316	2.239
N7	-0.000	-1.316	-2.239
H8	-0.689	3.073	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3299	2.5124	1.4338	1.4338	2.5699	2.5699	3.2033
C2	1.3299		1.1847	2.3890	2.3890	3.4245	3.4245	1.9259
N3	2.5124	1.1847		3.4528	3.4528	4.3872	4.3872	1.0029
C4	1.4338	2.3890	3.4528		2.4936	1.1361	3.5297	4.0922
C5	1.4338	2.3890	3.4528	2.4936		3.5297	1.1361	4.0922
N6	2.5699	3.4245	4.3872	1.1361	3.5297		4.4785	4.9755
N7	2.5699	3.4245	4.3872	3.5297	1.1361	4.4785		4.9755
H8	3.2033	1.9259	1.0029	4.0922	4.0922	4.9755	4.9755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.109	C1	C4	N6	179.543
C1	C5	N7	179.543	C2	C1	C4	119.586
C2	C1	C5	119.586	C2	N3	H8	123.154
C4	C1	C5	120.827

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

using model chemistry: HF/6-31+G**

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	0.514
2	C	0.138
3	N	-0.471
4	C	0.112
5	C	0.112
6	N	-0.381
7	N	-0.381
8	H	0.357

	x	y	z	Total
	-1.599	5.562	0.000	5.788
CHELPG
AIM
ESP

	x	y	z
x	4.544	0.015	0.000
y	0.015	11.967	0.000
z	0.000	0.000	9.130

<r²>	209.050
(<r²>)^1/2	14.459

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

using model chemistry: HF/6-31+G**

States and conformations

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