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	hartrees
Energy at 0K	-312.764179
Energy at 298.15K
HF Energy	-312.764179
Nuclear repulsion energy	207.531840

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'	3552	3133	43.05	333.90	0.32	0.49
2	A'	2409	2125	2.66	121.08	0.11	0.20
3	A'	2218	1957	184.92	8.44	0.17	0.28
4	A'	1362	1201	0.69	32.73	0.22	0.36
5	A'	987	871	373.39	22.50	0.66	0.80
6	A'	671	592	0.33	7.92	0.09	0.17
7	A'	625	552	8.24	6.67	0.71	0.83
8	A'	599	529	0.04	0.05	0.48	0.65
9	A'	410	362	15.30	1.69	0.41	0.58
10	A'	178	157	5.82	0.36	0.68	0.81
11	A'	134	118	4.66	5.77	0.72	0.84
12	A"	2398	2115	11.59	107.03	0.75	0.86
13	A"	1238	1092	0.20	6.41	0.75	0.86
14	A"	780	688	72.31	5.89	0.75	0.86
15	A"	624	551	0.06	0.42	0.75	0.86
16	A"	400	353	6.63	2.70	0.75	0.86
17	A"	387	341	0.86	1.10	0.75	0.86
18	A"	130	115	0.01	7.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	-0.044	0.000
C2	-0.021	1.307	0.000
N3	0.205	2.536	0.000
C4	-0.021	-0.771	1.257
C5	-0.021	-0.771	-1.257
N6	-0.021	-1.374	2.290
N7	-0.021	-1.374	-2.290
H8	-0.657	3.165	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3501	2.5891	1.4526	1.4526	2.6487	2.6487	3.2710
C2	1.3501		1.2497	2.4287	2.4287	3.5257	3.5257	1.9643
N3	2.5891	1.2497		3.5452	3.5452	4.5367	4.5367	1.0677
C4	1.4526	2.4287	3.5452		2.5142	1.1961	3.5982	4.1810
C5	1.4526	2.4287	3.5452	2.5142		3.5982	1.1961	4.1810
N6	2.6487	3.5257	4.5367	1.1961	3.5982		4.5807	5.1236
N7	2.6487	3.5257	4.5367	3.5982	1.1961	4.5807		5.1236
H8	3.2710	1.9643	1.0677	4.1810	4.1810	5.1236	5.1236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	169.593	C1	C4	N6	179.828
C1	C5	N7	179.828	C2	C1	C4	120.074
C2	C1	C5	120.074	C2	N3	H8	115.695
C4	C1	C5	119.853

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

using model chemistry: PBE1PBE/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	0.186
3	N	-0.232
4	C	0.080
5	C	0.080
6	N	-0.154
7	N	-0.154
8	H	0.247

	x	y	z	Total
	-1.445	4.238	0.000	4.477
CHELPG
AIM
ESP

	x	y	z
x	1.462	-0.147	0.000
y	-0.147	8.809	0.000
z	0.000	0.000	5.657

<r²>	215.811
(<r²>)^1/2	14.691

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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