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	hartrees
Energy at 0K	-317.105806
Energy at 298.15K
HF Energy	-317.105806
Nuclear repulsion energy	212.266075

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'	3596	3423	147.92	380.53	0.31	0.47
2	A'	2382	2267	11.41	277.26	0.10	0.18
3	A'	2193	2087	628.61	10.12	0.32	0.48
4	A'	1361	1295	3.05	48.40	0.18	0.30
5	A'	820	781	466.41	8.65	0.69	0.82
6	A'	665	633	3.75	16.50	0.07	0.12
7	A'	620	591	12.23	5.52	0.64	0.78
8	A'	590	562	0.68	0.18	0.34	0.50
9	A'	443	421	31.82	1.35	0.20	0.33
10	A'	175	167	6.88	0.15	0.60	0.75
11	A'	135	128	8.77	10.17	0.73	0.84
12	A"	2371	2257	35.97	205.13	0.75	0.86
13	A"	1247	1187	1.43	11.45	0.75	0.86
14	A"	739	703	95.99	0.43	0.75	0.86
15	A"	630	599	3.48	1.08	0.75	0.86
16	A"	424	404	9.12	5.73	0.75	0.86
17	A"	389	371	0.38	0.39	0.75	0.86
18	A"	131	125	0.00	10.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.061	0.000
C2	-0.008	1.280	0.000
N3	0.134	2.473	0.000
C4	-0.008	-0.762	1.242
C5	-0.008	-0.762	-1.242
N6	-0.008	-1.330	2.254
N7	-0.008	-1.330	-2.254
H8	-0.641	3.130	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3414	2.5382	1.4258	1.4258	2.5865	2.5865	3.2533
C2	1.3414		1.2013	2.3902	2.3902	3.4487	3.4487	1.9551
N3	2.5382	1.2013		3.4682	3.4682	4.4232	4.4232	1.0160
C4	1.4258	2.3902	3.4682		2.4831	1.1607	3.5412	4.1341
C5	1.4258	2.3902	3.4682	2.4831		3.5412	1.1607	4.1341
N6	2.5865	3.4487	4.4232	1.1607	3.5412		4.5075	5.0371
N7	2.5865	3.4487	4.4232	3.5412	1.1607	4.5075		5.0371
H8	3.2533	1.9551	1.0160	4.1341	4.1341	5.0371	5.0371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.228	C1	C4	N6	179.846
C1	C5	N7	179.846	C2	C1	C4	119.452
C2	C1	C5	119.452	C2	N3	H8	123.498
C4	C1	C5	121.096

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

using model chemistry: mPW1PW91/6-31+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	0.707
2	C	0.084
3	N	-0.476
4	C	0.101
5	C	0.101
6	N	-0.434
7	N	-0.434
8	H	0.351

	x	y	z	Total
	-1.432	5.425	0.000	5.610
CHELPG
AIM
ESP

	x	y	z
x	4.797	0.106	0.000
y	0.106	12.920	0.000
z	0.000	0.000	10.197

<r²>	210.652
(<r²>)^1/2	14.514

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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