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	hartrees
Energy at 0K	-51.473623
Energy at 298.15K
HF Energy	-51.473623
Nuclear repulsion energy	101.141963

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'	3781	3396	194.60	268.44	0.32	0.48
2	A'	2608	2342	40.55	219.31	0.09	0.16
3	A'	2281	2048	975.13	6.69	0.71	0.83
4	A'	1450	1302	3.07	49.87	0.22	0.36
5	A'	917	823	502.99	12.11	0.75	0.85
6	A'	693	622	4.45	13.35	0.10	0.18
7	A'	640	575	24.78	16.22	0.71	0.83
8	A'	637	572	1.43	0.33	0.74	0.85
9	A'	485	435	48.56	1.49	0.35	0.52
10	A'	164	147	6.92	0.98	0.75	0.86
11	A'	147	132	9.89	8.76	0.73	0.84
12	A"	2605	2339	63.92	149.11	0.75	0.86
13	A"	1324	1189	10.18	8.03	0.75	0.86
14	A"	795	714	110.00	0.42	0.75	0.86
15	A"	679	610	3.25	1.82	0.75	0.86
16	A"	465	418	10.77	6.69	0.75	0.86
17	A"	428	384	0.29	0.41	0.75	0.86
18	A"	145	130	0.20	9.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	-0.056	0.000
C2	-0.001	1.293	0.000
N3	0.109	2.490	0.000
C4	-0.001	-0.772	1.263
C5	-0.001	-0.772	-1.263
N6	-0.001	-1.333	2.270
N7	-0.001	-1.333	-2.270
H8	-0.718	3.071	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3499	2.5492	1.4520	1.4520	2.6037	2.6037	3.2083
C2	1.3499		1.2020	2.4215	2.4215	3.4708	3.4708	1.9164
N3	2.5492	1.2020		3.5006	3.5006	4.4472	4.4472	1.0098
C4	1.4520	2.4215	3.5006		2.5265	1.1517	3.5770	4.1085
C5	1.4520	2.4215	3.5006	2.5265		3.5770	1.1517	4.1085
N6	2.6037	3.4708	4.4472	1.1517	3.5770		4.5393	5.0053
N7	2.6037	3.4708	4.4472	3.5770	1.1517	4.5393		5.0053
H8	3.2083	1.9164	1.0098	4.1085	4.1085	5.0053	5.0053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.766	C1	C4	N6	179.549
C1	C5	N7	179.549	C2	C1	C4	119.545
C2	C1	C5	119.545	C2	N3	H8	119.841
C4	C1	C5	120.911

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

using model chemistry: HF/CEP-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	-0.167
2	C	-0.160
3	N	0.064
4	C	-0.444
5	C	-0.444
6	N	0.374
7	N	0.374
8	H	0.403

	x	y	z	Total
	-1.657	5.386	0.000	5.635
CHELPG
AIM
ESP

	x	y	z
x	3.869	-0.072	0.000
y	-0.072	11.717	0.000
z	0.000	0.000	8.749

<r²>	161.331
(<r²>)^1/2	12.702

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

using model chemistry: HF/CEP-31G*

States and conformations

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