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	hartrees
Energy at 0K	-316.823392
Energy at 298.15K
HF Energy	-316.823392
Nuclear repulsion energy	210.453070

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'	3447	3400	65.14	544.00	0.32	0.48
2	A'	2269	2238	3.86	207.87	0.13	0.23
3	A'	2120	2090	430.71	8.42	0.31	0.48
4	A'	1302	1284	5.36	38.69	0.21	0.35
5	A'	846	835	424.89	11.09	0.73	0.84
6	A'	647	638	1.98	16.03	0.10	0.19
7	A'	598	590	8.47	4.91	0.71	0.83
8	A'	567	559	0.36	0.15	0.44	0.61
9	A'	414	408	22.48	1.11	0.36	0.53
10	A'	169	167	6.22	0.18	0.66	0.80
11	A'	128	126	7.34	10.05	0.73	0.84
12	A"	2256	2225	18.83	183.07	0.75	0.86
13	A"	1198	1182	0.73	5.54	0.75	0.86
14	A"	707	698	86.32	2.34	0.75	0.86
15	A"	601	592	1.90	0.61	0.75	0.86
16	A"	405	399	8.53	5.88	0.75	0.86
17	A"	370	365	0.30	0.37	0.75	0.86
18	A"	123	122	0.01	11.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.062	0.000
C2	-0.010	1.291	0.000
N3	0.149	2.496	0.000
C4	-0.010	-0.765	1.246
C5	-0.010	-0.765	-1.246
N6	-0.010	-1.345	2.270
N7	-0.010	-1.345	-2.270
H8	-0.643	3.152	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3530	2.5631	1.4309	1.4309	2.6075	2.6075	3.2749
C2	1.3530		1.2156	2.4042	2.4042	3.4787	3.4787	1.9647
N3	2.5631	1.2156		3.4948	3.4948	4.4646	4.4646	1.0272
C4	1.4309	2.4042	3.4948		2.4926	1.1766	3.5638	4.1581
C5	1.4309	2.4042	3.4948	2.4926		3.5638	1.1766	4.1581
N6	2.6075	3.4787	4.4646	1.1766	3.5638		4.5401	5.0763
N7	2.6075	3.4787	4.4646	3.5638	1.1766	4.5401		5.0763
H8	3.2749	1.9647	1.0272	4.1581	4.1581	5.0763	5.0763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.477	C1	C4	N6	179.890
C1	C5	N7	179.890	C2	C1	C4	119.425
C2	C1	C5	119.425	C2	N3	H8	122.105
C4	C1	C5	121.150

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	-0.009
2	C	0.470
3	N	-0.557
4	C	0.342
5	C	0.342
6	N	-0.451
7	N	-0.451
8	H	0.313

	x	y	z	Total
	-1.355	5.134	0.000	5.310
CHELPG
AIM
ESP

	x	y	z
x	3.633	-0.037	0.000
y	-0.037	12.266	0.000
z	0.000	0.000	9.512

<r²>	212.701
(<r²>)^1/2	14.584

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)