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	hartrees
Energy at 0K	-311.277833
Energy at 298.15K
HF Energy	-311.277833
Nuclear repulsion energy	210.769001

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'	3869	3159	109.88	279.63	0.32	0.49
2	A'	2733	2231	0.02	92.07	0.10	0.19
3	A'	2397	1957	363.70	6.18	0.20	0.34
4	A'	1496	1221	0.41	42.35	0.28	0.43
5	A'	1089	890	403.26	22.22	0.71	0.83
6	A'	722	590	20.11	13.82	0.68	0.81
7	A'	718	586	0.56	6.93	0.11	0.20
8	A'	668	545	0.01	0.23	0.32	0.48
9	A'	474	387	25.40	2.41	0.51	0.68
10	A'	201	164	10.08	0.62	0.71	0.83
11	A'	153	125	6.70	5.18	0.72	0.84
12	A"	2729	2229	7.01	68.71	0.75	0.86
13	A"	1343	1097	5.06	2.95	0.75	0.86
14	A"	881	719	77.04	4.80	0.75	0.86
15	A"	702	573	0.01	1.87	0.75	0.86
16	A"	460	376	8.19	4.92	0.75	0.86
17	A"	451	368	0.02	0.20	0.75	0.86
18	A"	149	121	0.41	7.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.034	0.000
C2	-0.006	1.288	0.000
N3	0.137	2.506	0.000
C4	-0.006	-0.769	1.256
C5	-0.006	-0.769	-1.256
N6	-0.006	-1.351	2.256
N7	-0.006	-1.351	-2.256
H8	-0.744	3.071	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3222	2.5439	1.4551	1.4551	2.6125	2.6125	3.1914
C2	1.3222		1.2261	2.4103	2.4103	3.4723	3.4723	1.9295
N3	2.5439	1.2261		3.5104	3.5104	4.4708	4.4708	1.0469
C4	1.4551	2.4103	3.5104		2.5115	1.1574	3.5598	4.1069
C5	1.4551	2.4103	3.5104	2.5115		3.5598	1.1574	4.1069
N6	2.6125	3.4723	4.4708	1.1574	3.5598		4.5122	5.0189
N7	2.6125	3.4723	4.4708	3.5598	1.1574	4.5122		5.0189
H8	3.1914	1.9295	1.0469	4.1069	4.1069	5.0189	5.0189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.305	C1	C4	N6	179.855
C1	C5	N7	179.855	C2	C1	C4	120.344
C2	C1	C5	120.344	C2	N3	H8	115.957
C4	C1	C5	119.313

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

using model chemistry: HF/STO-3G

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	-0.045
2	C	0.238
3	N	-0.264
4	C	0.087
5	C	0.087
6	N	-0.171
7	N	-0.171
8	H	0.238

	x	y	z	Total
	-1.606	4.122	0.000	4.424
CHELPG
AIM
ESP

	x	y	z
x	1.367	-0.327	0.000
y	-0.327	8.266	0.000
z	0.000	0.000	4.817

<r²>	211.393
(<r²>)^1/2	14.539

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

using model chemistry: HF/STO-3G

States and conformations

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