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	hartrees
Energy at 0K	-317.161394
Energy at 298.15K
HF Energy	-317.161394
Nuclear repulsion energy	209.938428

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'	3385	3379	69.70	557.61	0.30	0.46
2	A'	2228	2224	3.88	313.45	0.09	0.17
3	A'	2067	2063	470.14	9.91	0.28	0.44
4	A'	1274	1271	6.04	43.29	0.17	0.30
5	A'	866	865	404.31	11.99	0.38	0.55
6	A'	635	634	1.66	23.01	0.06	0.11
7	A'	570	569	3.80	2.59	0.60	0.75
8	A'	559	557	0.59	1.07	0.60	0.75
9	A'	407	407	17.70	1.43	0.23	0.37
10	A'	171	171	6.92	0.19	0.57	0.72
11	A'	129	129	8.29	8.72	0.72	0.84
12	A"	2213	2209	22.89	221.53	0.75	0.86
13	A"	1166	1163	1.73	9.99	0.75	0.86
14	A"	701	700	73.97	1.41	0.75	0.86
15	A"	598	597	2.48	0.20	0.75	0.86
16	A"	383	382	6.74	2.12	0.75	0.86
17	A"	363	362	0.10	0.29	0.75	0.86
18	A"	126	126	0.00	9.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.059	0.000
C2	-0.014	1.298	0.000
N3	0.165	2.503	0.000
C4	-0.014	-0.768	1.251
C5	-0.014	-0.768	-1.251
N6	-0.014	-1.351	2.272
N7	-0.014	-1.351	-2.272
H8	-0.618	3.172	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3564	2.5675	1.4378	1.4378	2.6140	2.6140	3.2865
C2	1.3564		1.2181	2.4150	2.4150	3.4897	3.4897	1.9690
N3	2.5675	1.2181		3.5063	3.5063	4.4770	4.4770	1.0299
C4	1.4378	2.4150	3.5063		2.5011	1.1762	3.5707	4.1777
C5	1.4378	2.4150	3.5063	2.5011		3.5707	1.1762	4.1777
N6	2.6140	3.4897	4.4770	1.1762	3.5707		4.5447	5.0974
N7	2.6140	3.4897	4.4770	3.5707	1.1762	4.5447		5.0974
H8	3.2865	1.9690	1.0299	4.1777	4.1777	5.0974	5.0974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	171.539	C1	C4	N6	179.882
C1	C5	N7	179.882	C2	C1	C4	119.571
C2	C1	C5	119.571	C2	N3	H8	122.078
C4	C1	C5	120.858

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.647
2	C	-0.487
3	N	0.116
4	C	-0.503
5	C	-0.503
6	N	-0.140
7	N	-0.140
8	H	0.009

	x	y	z	Total
	-1.207	5.205	0.000	5.343
CHELPG
AIM
ESP

	x	y	z
x	5.972	0.059	0.000
y	0.059	14.311	0.000
z	0.000	0.000	11.538

<r²>	214.940
(<r²>)^1/2	14.661

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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