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	hartrees
Energy at 0K	-316.819602
Energy at 298.15K
HF Energy	-316.819602
Nuclear repulsion energy	210.427263

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'	3419	3371	54.53	548.48	0.32	0.48
2	A'	2269	2237	3.87	208.02	0.13	0.23
3	A'	2118	2088	426.85	8.69	0.29	0.45
4	A'	1302	1284	5.76	38.52	0.21	0.35
5	A'	859	846	438.01	11.31	0.73	0.84
6	A'	647	637	1.84	15.95	0.10	0.19
7	A'	598	589	8.13	4.92	0.72	0.83
8	A'	567	559	0.35	0.15	0.43	0.60
9	A'	413	407	21.54	1.04	0.36	0.53
10	A'	169	167	6.27	0.18	0.66	0.80
11	A'	128	126	7.32	10.06	0.73	0.84
12	A"	2256	2223	18.59	183.43	0.75	0.86
13	A"	1198	1181	0.77	5.60	0.75	0.86
14	A"	710	700	88.85	2.25	0.75	0.86
15	A"	600	591	1.72	0.61	0.75	0.86
16	A"	405	399	8.72	5.84	0.75	0.86
17	A"	370	365	0.26	0.37	0.75	0.86
18	A"	123	122	0.00	11.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.062	0.000
C2	-0.011	1.291	0.000
N3	0.151	2.497	0.000
C4	-0.011	-0.765	1.246
C5	-0.011	-0.765	-1.246
N6	-0.011	-1.345	2.270
N7	-0.011	-1.345	-2.270
H8	-0.638	3.156	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3530	2.5635	1.4309	1.4309	2.6075	2.6075	3.2785
C2	1.3530		1.2163	2.4043	2.4043	3.4788	3.4788	1.9675
N3	2.5635	1.2163		3.4953	3.4953	4.4650	4.4650	1.0288
C4	1.4309	2.4043	3.4953		2.4925	1.1766	3.5637	4.1619
C5	1.4309	2.4043	3.4953	2.4925		3.5637	1.1766	4.1619
N6	2.6075	3.4788	4.4650	1.1766	3.5637		4.5399	5.0800
N7	2.6075	3.4788	4.4650	3.5637	1.1766	4.5399		5.0800
H8	3.2785	1.9675	1.0288	4.1619	4.1619	5.0800	5.0800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.322	C1	C4	N6	179.895
C1	C5	N7	179.895	C2	C1	C4	119.431
C2	C1	C5	119.431	C2	N3	H8	122.200
C4	C1	C5	121.138

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

using model chemistry: PBEPBE/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	-0.012
2	C	0.460
3	N	-0.606
4	C	0.343
5	C	0.343
6	N	-0.451
7	N	-0.451
8	H	0.373

	x	y	z	Total
	-1.376	5.128	0.000	5.309
CHELPG
AIM
ESP

	x	y	z
x	3.622	-0.020	0.000
y	-0.020	12.268	0.000
z	0.000	0.000	9.502

<r²>	212.749
(<r²>)^1/2	14.586

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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