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	hartrees
Energy at 0K	-313.011567
Energy at 298.15K
HF Energy	-313.011567
Nuclear repulsion energy	207.571718

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'	3532	3118	43.99	338.16	0.32	0.49
2	A'	2406	2125	2.64	119.73	0.11	0.20
3	A'	2215	1956	187.11	8.44	0.17	0.28
4	A'	1359	1200	0.65	32.67	0.22	0.36
5	A'	975	861	375.69	23.16	0.66	0.80
6	A'	668	590	0.34	7.91	0.09	0.17
7	A'	625	552	8.48	6.66	0.71	0.83
8	A'	596	526	0.04	0.04	0.52	0.68
9	A'	410	362	15.88	1.76	0.42	0.59
10	A'	177	157	5.83	0.37	0.68	0.81
11	A'	134	118	4.66	5.77	0.72	0.84
12	A"	2396	2115	12.23	105.22	0.75	0.86
13	A"	1233	1089	0.24	6.24	0.75	0.86
14	A"	779	687	72.73	6.01	0.75	0.86
15	A"	621	549	0.07	0.42	0.75	0.86
16	A"	399	352	6.62	2.72	0.75	0.86
17	A"	386	341	0.86	1.10	0.75	0.86
18	A"	129	114	0.01	7.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.044	0.000
C2	-0.020	1.306	0.000
N3	0.203	2.535	0.000
C4	-0.020	-0.771	1.257
C5	-0.020	-0.771	-1.257
N6	-0.020	-1.373	2.291
N7	-0.020	-1.373	-2.291
H8	-0.660	3.164	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3494	2.5882	1.4527	1.4527	2.6484	2.6484	3.2712
C2	1.3494		1.2492	2.4280	2.4280	3.5246	3.5246	1.9657
N3	2.5882	1.2492		3.5443	3.5443	4.5353	4.5353	1.0679
C4	1.4527	2.4280	3.5443		2.5146	1.1957	3.5985	4.1810
C5	1.4527	2.4280	3.5443	2.5146		3.5985	1.1957	4.1810
N6	2.6484	3.5246	4.5353	1.1957	3.5985		4.5811	5.1230
N7	2.6484	3.5246	4.5353	3.5985	1.1957	4.5811		5.1230
H8	3.2712	1.9657	1.0679	4.1810	4.1810	5.1230	5.1230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	169.726	C1	C4	N6	179.847
C1	C5	N7	179.847	C2	C1	C4	120.063
C2	C1	C5	120.063	C2	N3	H8	115.845
C4	C1	C5	119.874

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

using model chemistry: B1B95/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	-0.051
2	C	0.187
3	N	-0.236
4	C	0.082
5	C	0.082
6	N	-0.156
7	N	-0.156
8	H	0.248

	x	y	z	Total
	-1.451	4.226	0.000	4.468
CHELPG
AIM
ESP

	x	y	z
x	1.467	-0.157	0.000
y	-0.157	8.818	0.000
z	0.000	0.000	5.657

<r²>	215.748
(<r²>)^1/2	14.688

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

using model chemistry: B1B95/STO-3G

States and conformations

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