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	hartrees
Energy at 0K	-317.094533
Energy at 298.15K
HF Energy	-317.094533
Nuclear repulsion energy	212.269874

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'	3536	3399	125.23	439.23	0.31	0.47
2	A'	2388	2295	11.03	198.72	0.11	0.20
3	A'	2196	2111	555.56	7.25	0.32	0.49
4	A'	1363	1310	4.65	38.94	0.22	0.36
5	A'	862	829	408.83	8.73	0.72	0.83
6	A'	668	642	2.76	14.05	0.10	0.18
7	A'	614	590	14.19	5.45	0.68	0.81
8	A'	591	568	0.55	0.23	0.37	0.54
9	A'	443	426	33.22	1.41	0.38	0.55
10	A'	173	167	5.86	0.30	0.71	0.83
11	A'	135	129	7.68	8.21	0.73	0.84
12	A"	2380	2288	26.79	160.39	0.75	0.86
13	A"	1254	1205	1.97	6.67	0.75	0.86
14	A"	735	706	80.27	1.52	0.75	0.86
15	A"	630	606	3.44	0.75	0.75	0.86
16	A"	423	406	8.03	4.56	0.75	0.86
17	A"	393	378	0.33	0.22	0.75	0.86
18	A"	131	126	0.00	9.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.280	0.000
N3	0.128	2.476	0.000
C4	-0.006	-0.761	1.242
C5	-0.006	-0.761	-1.242
N6	-0.006	-1.329	2.254
N7	-0.006	-1.329	-2.254
H8	-0.685	3.095	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3408	2.5400	1.4259	1.4259	2.5861	2.5861	3.2281
C2	1.3408		1.2032	2.3893	2.3893	3.4476	3.4476	1.9380
N3	2.5400	1.2032		3.4695	3.4695	4.4241	4.4241	1.0223
C4	1.4259	2.3893	3.4695		2.4840	1.1602	3.5416	4.1078
C5	1.4259	2.3893	3.4695	2.4840		3.5416	1.1602	4.1078
N6	2.5861	3.4476	4.4241	1.1602	3.5416		4.5075	5.0113
N7	2.5861	3.4476	4.4241	3.5416	1.1602	4.5075		5.0113
H8	3.2281	1.9380	1.0223	4.1078	4.1078	5.0113	5.0113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.603	C1	C4	N6	179.890
C1	C5	N7	179.890	C2	C1	C4	119.417
C2	C1	C5	119.417	C2	N3	H8	120.900
C4	C1	C5	121.166

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

using model chemistry: B1B95/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	-0.094
2	C	0.213
3	N	-0.117
4	C	0.010
5	C	0.010
6	N	-0.097
7	N	-0.097
8	H	0.172

	x	y	z	Total
	-1.360	5.142	0.000	5.319
CHELPG
AIM
ESP

	x	y	z
x	3.767	-0.088	0.000
y	-0.088	11.628	0.000
z	0.000	0.000	8.903

<r²>	209.698
(<r²>)^1/2	14.481

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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