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	hartrees
Energy at 0K	-317.139913
Energy at 298.15K
HF Energy	-317.139913
Nuclear repulsion energy	213.409853

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'	3578	3430	108.46	408.91	0.32	0.48
2	A'	2386	2287	10.04	210.85	0.12	0.21
3	A'	2195	2104	590.66	7.97	0.34	0.50
4	A'	1358	1302	3.46	41.29	0.21	0.35
5	A'	849	814	488.88	8.25	0.75	0.86
6	A'	665	638	2.96	13.77	0.10	0.18
7	A'	629	603	16.27	5.53	0.68	0.81
8	A'	597	573	0.48	0.12	0.42	0.59
9	A'	455	436	35.57	1.21	0.43	0.60
10	A'	176	169	6.46	0.24	0.72	0.84
11	A'	137	131	8.44	8.94	0.73	0.84
12	A"	2377	2278	28.32	170.37	0.75	0.86
13	A"	1247	1195	1.18	7.54	0.75	0.86
14	A"	750	719	97.98	0.90	0.75	0.86
15	A"	638	611	3.72	1.08	0.75	0.86
16	A"	430	412	9.13	5.67	0.75	0.86
17	A"	400	383	0.48	0.26	0.75	0.86
18	A"	133	128	0.00	10.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.274	0.000
N3	0.127	2.461	0.000
C4	-0.006	-0.759	1.237
C5	-0.006	-0.759	-1.237
N6	-0.006	-1.322	2.241
N7	-0.006	-1.322	-2.241
H8	-0.649	3.113	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3345	2.5248	1.4204	1.4204	2.5722	2.5722	3.2380
C2	1.3345		1.1942	2.3795	2.3795	3.4300	3.4300	1.9482
N3	2.5248	1.1942		3.4515	3.4515	4.3993	4.3993	1.0138
C4	1.4204	2.3795	3.4515		2.4740	1.1518	3.5238	4.1150
C5	1.4204	2.3795	3.4515	2.4740		3.5238	1.1518	4.1150
N6	2.5722	3.4300	4.3993	1.1518	3.5238		4.4829	5.0110
N7	2.5722	3.4300	4.3993	3.5238	1.1518	4.4829		5.0110
H8	3.2380	1.9482	1.0138	4.1150	4.1150	5.0110	5.0110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.603	C1	C4	N6	179.862
C1	C5	N7	179.862	C2	C1	C4	119.440
C2	C1	C5	119.440	C2	N3	H8	123.645
C4	C1	C5	121.120

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

using model chemistry: B1B95/6-311G*

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	-0.014
2	C	0.411
3	N	-0.538
4	C	0.121
5	C	0.121
6	N	-0.235
7	N	-0.235
8	H	0.371

	x	y	z	Total
	-1.448	5.349	0.000	5.541
CHELPG
AIM
ESP

	x	y	z
x	3.896	-0.011	0.000
y	-0.011	11.808	0.000
z	0.000	0.000	9.111

<r²>	208.240
(<r²>)^1/2	14.431

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

using model chemistry: B1B95/6-311G*

States and conformations

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