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	hartrees
Energy at 0K	-316.888472
Energy at 298.15K
HF Energy	-316.556076
Nuclear repulsion energy	211.223929

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'	3542	3362	98.42	439.89	0.32	0.48
2	A'	2290	2174	6.06	183.04	0.12	0.22
3	A'	2156	2046	478.23	10.09	0.21	0.35
4	A'	1340	1272	4.01	47.86	0.23	0.38
5	A'	865	821	508.15	12.21	0.72	0.84
6	A'	658	624	1.97	13.21	0.11	0.19
7	A'	601	571	11.52	7.11	0.71	0.83
8	A'	583	553	0.38	0.14	0.31	0.47
9	A'	430	408	28.63	1.45	0.39	0.56
10	A'	172	163	7.16	0.32	0.72	0.84
11	A'	134	127	8.37	9.17	0.73	0.84
12	A"	2286	2170	11.26	162.48	0.75	0.86
13	A"	1232	1169	1.29	7.61	0.75	0.86
14	A"	744	707	97.14	1.68	0.75	0.86
15	A"	624	592	2.05	1.00	0.75	0.86
16	A"	411	391	7.95	6.54	0.75	0.86
17	A"	381	362	0.29	0.25	0.75	0.86
18	A"	131	124	0.01	10.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.059	0.000
C2	-0.009	1.284	0.000
N3	0.141	2.486	0.000
C4	-0.009	-0.763	1.245
C5	-0.009	-0.763	-1.245
N6	-0.009	-1.338	2.265
N7	-0.009	-1.338	-2.265
H8	-0.642	3.138	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3436	2.5493	1.4299	1.4299	2.6007	2.6007	3.2595
C2	1.3436		1.2107	2.3962	2.3962	3.4646	3.4646	1.9590
N3	2.5493	1.2107		3.4825	3.4825	4.4461	4.4461	1.0195
C4	1.4299	2.3962	3.4825		2.4891	1.1707	3.5560	4.1439
C5	1.4299	2.3962	3.4825	2.4891		3.5560	1.1707	4.1439
N6	2.6007	3.4646	4.4461	1.1707	3.5560		4.5297	5.0559
N7	2.6007	3.4646	4.4461	3.5560	1.1707	4.5297		5.0559
H8	3.2595	1.9590	1.0195	4.1439	4.1439	5.0559	5.0559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.874	C1	C4	N6	179.864
C1	C5	N7	179.864	C2	C1	C4	119.500
C2	C1	C5	119.500	C2	N3	H8	122.675
C4	C1	C5	120.999

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

using model chemistry: B2PLYP/6-31G*

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	-0.048
2	C	0.451
3	N	-0.599
4	C	0.314
5	C	0.314
6	N	-0.411
7	N	-0.411
8	H	0.391

	x	y	z	Total
	-1.442	5.246	0.000	5.440
CHELPG
AIM
ESP

	x	y	z
x	3.546	0.003	-0.000
y	0.003	11.836	-0.004
z	-0.000	-0.004	8.759

<r²>	211.788
(<r²>)^1/2	14.553

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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