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	hartrees
Energy at 0K	-317.295130
Energy at 298.15K
HF Energy	-317.295130
Nuclear repulsion energy	212.915739

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'	3522	3393	130.20	446.86	0.31	0.47
2	A'	2355	2269	8.29	253.87	0.11	0.19
3	A'	2164	2085	601.94	10.03	0.27	0.43
4	A'	1338	1289	2.70	48.76	0.18	0.31
5	A'	810	780	475.78	7.20	0.75	0.86
6	A'	657	633	3.63	14.96	0.08	0.15
7	A'	623	600	11.37	5.34	0.63	0.78
8	A'	597	575	0.63	0.10	0.53	0.70
9	A'	441	425	30.53	1.13	0.30	0.46
10	A'	176	170	7.49	0.19	0.69	0.82
11	A'	138	133	8.51	9.93	0.73	0.84
12	A"	2342	2256	32.06	192.90	0.75	0.86
13	A"	1217	1173	1.28	11.22	0.75	0.86
14	A"	740	712	93.74	0.67	0.75	0.86
15	A"	637	614	4.29	1.18	0.75	0.86
16	A"	420	405	8.52	5.55	0.75	0.86
17	A"	397	382	0.43	0.30	0.75	0.86
18	A"	135	130	0.00	11.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.057	0.000
C2	-0.007	1.281	0.000
N3	0.130	2.468	0.000
C4	-0.007	-0.761	1.239
C5	-0.007	-0.761	-1.239
N6	-0.007	-1.330	2.242
N7	-0.007	-1.330	-2.242
H8	-0.634	3.139	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3376	2.5289	1.4249	1.4249	2.5784	2.5784	3.2565
C2	1.3376		1.1955	2.3882	2.3882	3.4413	3.4413	1.9608
N3	2.5289	1.1955		3.4615	3.4615	4.4127	4.4127	1.0166
C4	1.4249	2.3882	3.4615		2.4774	1.1535	3.5271	4.1396
C5	1.4249	2.3882	3.4615	2.4774		3.5271	1.1535	4.1396
N6	2.5784	3.4413	4.4127	1.1535	3.5271		4.4847	5.0387
N7	2.5784	3.4413	4.4127	3.5271	1.1535	4.4847		5.0387
H8	3.2565	1.9608	1.0166	4.1396	4.1396	5.0387	5.0387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.381	C1	C4	N6	179.914
C1	C5	N7	179.914	C2	C1	C4	119.620
C2	C1	C5	119.620	C2	N3	H8	124.653
C4	C1	C5	120.759

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.278
2	C	0.258
3	N	-0.180
4	C	0.039
5	C	0.039
6	N	-0.072
7	N	-0.072
8	H	0.266

	x	y	z	Total
	-1.401	5.452	0.000	5.630
CHELPG
AIM
ESP

	x	y	z
x	4.595	0.047	0.000
y	0.047	12.721	0.000
z	0.000	0.000	9.880

<r²>	209.785
(<r²>)^1/2	14.484

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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