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	hartrees
Energy at 0K	-312.791112
Energy at 298.15K
HF Energy	-312.791112
Nuclear repulsion energy	207.465168

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'	3544	3130	40.73	338.14	0.32	0.49
2	A'	2404	2123	2.91	122.04	0.11	0.20
3	A'	2214	1955	181.90	8.40	0.16	0.28
4	A'	1359	1200	0.67	32.59	0.22	0.36
5	A'	988	873	371.44	22.56	0.66	0.80
6	A'	670	592	0.32	8.07	0.09	0.17
7	A'	624	551	8.05	6.62	0.71	0.83
8	A'	599	529	0.04	0.05	0.48	0.65
9	A'	409	361	14.96	1.67	0.40	0.57
10	A'	178	157	5.80	0.35	0.68	0.81
11	A'	134	119	4.62	5.80	0.72	0.84
12	A"	2392	2112	11.73	108.07	0.75	0.86
13	A"	1235	1090	0.20	6.34	0.75	0.86
14	A"	779	688	71.95	5.95	0.75	0.86
15	A"	624	551	0.05	0.40	0.75	0.86
16	A"	400	353	6.58	2.66	0.75	0.86
17	A"	387	341	0.90	1.14	0.75	0.86
18	A"	130	115	0.01	7.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	-0.043	0.000
C2	-0.021	1.308	0.000
N3	0.206	2.537	0.000
C4	-0.021	-0.772	1.257
C5	-0.021	-0.772	-1.257
N6	-0.021	-1.375	2.290
N7	-0.021	-1.375	-2.290
H8	-0.656	3.167	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3508	2.5901	1.4529	1.4529	2.6494	2.6494	3.2724
C2	1.3508		1.2501	2.4297	2.4297	3.5274	3.5274	1.9649
N3	2.5901	1.2501		3.5465	3.5465	4.5389	4.5389	1.0681
C4	1.4529	2.4297	3.5465		2.5143	1.1965	3.5984	4.1828
C5	1.4529	2.4297	3.5465	2.5143		3.5984	1.1965	4.1828
N6	2.6494	3.5274	4.5389	1.1965	3.5984		4.5804	5.1264
N7	2.6494	3.5274	4.5389	3.5984	1.1965	4.5804		5.1264
H8	3.2724	1.9649	1.0681	4.1828	4.1828	5.1264	5.1264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	169.535	C1	C4	N6	179.787
C1	C5	N7	179.787	C2	C1	C4	120.087
C2	C1	C5	120.087	C2	N3	H8	115.678
C4	C1	C5	119.827

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.051
2	C	0.185
3	N	-0.231
4	C	0.079
5	C	0.079
6	N	-0.154
7	N	-0.154
8	H	0.246

	x	y	z	Total
	-1.440	4.233	0.000	4.471
CHELPG
AIM
ESP

	x	y	z
x	1.465	-0.147	0.000
y	-0.147	8.838	0.000
z	0.000	0.000	5.682

<r²>	215.928
(<r²>)^1/2	14.695

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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