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	hartrees
Energy at 0K	-317.059168
Energy at 298.15K
HF Energy	-317.059168
Nuclear repulsion energy	212.159946

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'	3597	3412	127.07	352.65	0.31	0.48
2	A'	2399	2275	13.13	184.92	0.13	0.22
3	A'	2195	2082	615.45	9.06	0.34	0.50
4	A'	1368	1298	3.10	44.56	0.23	0.37
5	A'	854	810	492.74	10.18	0.75	0.86
6	A'	664	630	2.69	11.80	0.11	0.20
7	A'	633	600	19.41	7.36	0.71	0.83
8	A'	593	562	0.29	0.10	0.46	0.63
9	A'	444	421	37.06	1.28	0.47	0.64
10	A'	174	165	7.85	0.24	0.72	0.84
11	A'	135	128	8.95	9.37	0.73	0.84
12	A"	2391	2268	27.01	163.14	0.75	0.86
13	A"	1248	1184	1.65	7.79	0.75	0.86
14	A"	751	712	100.47	0.97	0.75	0.86
15	A"	633	601	2.88	1.47	0.75	0.86
16	A"	426	404	8.97	7.25	0.75	0.86
17	A"	389	369	0.44	0.24	0.75	0.86
18	A"	131	125	0.02	10.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.061	0.000
C2	-0.005	1.278	0.000
N3	0.122	2.475	0.000
C4	-0.005	-0.763	1.245
C5	-0.005	-0.763	-1.245
N6	-0.005	-1.327	2.258
N7	-0.005	-1.327	-2.258
H8	-0.674	3.108	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3390	2.5385	1.4300	1.4300	2.5889	2.5889	3.2388
C2	1.3390		1.2030	2.3916	2.3916	3.4477	3.4477	1.9484
N3	2.5385	1.2030		3.4717	3.4717	4.4235	4.4235	1.0172
C4	1.4300	2.3916	3.4717		2.4907	1.1590	3.5485	4.1218
C5	1.4300	2.3916	3.4717	2.4907		3.5485	1.1590	4.1218
N6	2.5889	3.4477	4.4235	1.1590	3.5485		4.5163	5.0218
N7	2.5889	3.4477	4.4235	3.5485	1.1590	4.5163		5.0218
H8	3.2388	1.9484	1.0172	4.1218	4.1218	5.0218	5.0218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.940	C1	C4	N6	179.651
C1	C5	N7	179.651	C2	C1	C4	119.438
C2	C1	C5	119.438	C2	N3	H8	122.471
C4	C1	C5	121.124

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

using model chemistry: wB97X-D/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	-0.042
2	C	0.486
3	N	-0.640
4	C	0.341
5	C	0.341
6	N	-0.443
7	N	-0.443
8	H	0.400

	x	y	z	Total
	-1.508	5.255	0.000	5.467
CHELPG
AIM
ESP

	x	y	z
x	3.535	-0.029	0.000
y	-0.029	11.566	0.000
z	0.000	0.000	8.754

<r²>	210.240
(<r²>)^1/2	14.500

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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