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	hartrees
Energy at 0K	-317.186164
Energy at 298.15K
HF Energy	-317.186164
Nuclear repulsion energy	213.697936

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'	3575	3575	154.24	381.03	0.30	0.46
2	A'	2382	2382	9.53	243.63	0.11	0.19
3	A'	2190	2190	625.56	8.45	0.35	0.52
4	A'	1356	1356	1.59	42.72	0.19	0.31
5	A'	823	823	451.30	5.65	0.69	0.82
6	A'	665	665	2.91	16.35	0.07	0.13
7	A'	620	620	16.49	3.74	0.63	0.77
8	A'	596	596	0.56	0.30	0.53	0.69
9	A'	455	455	35.40	1.17	0.37	0.54
10	A'	176	176	7.40	0.19	0.69	0.82
11	A'	136	136	9.42	8.40	0.73	0.84
12	A"	2371	2371	32.69	179.67	0.75	0.86
13	A"	1243	1243	0.90	9.16	0.75	0.86
14	A"	741	741	80.38	0.60	0.75	0.86
15	A"	637	637	5.03	0.89	0.75	0.86
16	A"	425	425	7.61	3.84	0.75	0.86
17	A"	399	399	0.65	0.23	0.75	0.86
18	A"	132	132	0.00	9.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.272	0.000
N3	0.123	2.456	0.000
C4	-0.006	-0.758	1.237
C5	-0.006	-0.758	-1.237
N6	-0.006	-1.319	2.241
N7	-0.006	-1.319	-2.241
H8	-0.649	3.110	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3332	2.5204	1.4200	1.4200	2.5692	2.5692	3.2363
C2	1.3332		1.1909	2.3773	2.3773	3.4249	3.4249	1.9478
N3	2.5204	1.1909		3.4462	3.4462	4.3911	4.3911	1.0122
C4	1.4200	2.3773	3.4462		2.4746	1.1492	3.5227	4.1122
C5	1.4200	2.3773	3.4462	2.4746		3.5227	1.1492	4.1122
N6	2.5692	3.4249	4.3911	1.1492	3.5227		4.4810	5.0050
N7	2.5692	3.4249	4.3911	3.5227	1.1492	4.4810		5.0050
H8	3.2363	1.9478	1.0122	4.1122	4.1122	5.0050	5.0050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.792	C1	C4	N6	179.809
C1	C5	N7	179.809	C2	C1	C4	119.384
C2	C1	C5	119.384	C2	N3	H8	124.092
C4	C1	C5	121.231

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

using model chemistry: B1B95/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	0.310
2	C	0.090
3	N	-0.153
4	C	-0.223
5	C	-0.223
6	N	-0.017
7	N	-0.017
8	H	0.233

	x	y	z	Total
	-1.291	5.383	0.000	5.535
CHELPG
AIM
ESP

	x	y	z
x	4.986	0.005	0.000
y	0.005	12.582	0.000
z	0.000	0.000	10.021

<r²>	208.030
(<r²>)^1/2	14.423

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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