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	hartrees
Energy at 0K	-315.341150
Energy at 298.15K
HF Energy	-315.341150
Nuclear repulsion energy	212.620735

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'	3558	3379	214.48	416.51	0.32	0.48
2	A'	2368	2248	4.18	149.86	0.13	0.22
3	A'	2256	2142	499.28	10.53	0.49	0.65
4	A'	1354	1286	0.70	40.19	0.25	0.40
5	A'	794	754	64.13	14.65	0.68	0.81
6	A'	695	660	507.43	13.40	0.24	0.38
7	A'	673	639	34.93	9.60	0.17	0.29
8	A'	632	600	0.04	0.19	0.17	0.29
9	A'	520	494	85.25	1.77	0.70	0.83
10	A'	187	178	3.09	0.47	0.75	0.86
11	A'	153	145	5.96	8.86	0.73	0.84
12	A"	2357	2238	24.20	139.69	0.75	0.86
13	A"	1234	1172	0.18	4.85	0.75	0.86
14	A"	774	735	112.91	0.47	0.75	0.86
15	A"	673	639	11.39	1.11	0.75	0.86
16	A"	514	489	13.80	5.92	0.75	0.86
17	A"	463	440	1.73	0.13	0.75	0.86
18	A"	149	142	0.49	10.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-0.057	0.000
C2	0.001	1.283	0.000
N3	0.079	2.473	0.000
C4	0.001	-0.759	1.230
C5	0.001	-0.759	-1.230
N6	0.001	-1.341	2.239
N7	0.001	-1.341	-2.239
H8	-0.612	3.220	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3402	2.5315	1.4163	1.4163	2.5814	2.5814	3.3346
C2	1.3402		1.1926	2.3837	2.3837	3.4498	3.4498	2.0323
N3	2.5315	1.1926		3.4589	3.4589	4.4237	4.4237	1.0180
C4	1.4163	2.3837	3.4589		2.4607	1.1651	3.5183	4.2100
C5	1.4163	2.3837	3.4589	2.4607		3.5183	1.1651	4.2100
N6	2.5814	3.4498	4.4237	1.1651	3.5183		4.4788	5.1186
N7	2.5814	3.4498	4.4237	3.5183	1.1651	4.4788		5.1186
H8	3.3346	2.0323	1.0180	4.2100	4.2100	5.1186	5.1186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.258	C1	C4	N6	179.694
C1	C5	N7	179.694	C2	C1	C4	119.690
C2	C1	C5	119.690	C2	N3	H8	133.506
C4	C1	C5	120.620

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

using model chemistry: mPW1PW91/3-21G*

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	-0.025
2	C	0.630
3	N	-0.769
4	C	0.374
5	C	0.374
6	N	-0.482
7	N	-0.482
8	H	0.378

	x	y	z	Total
	-1.509	5.893	0.000	6.084
CHELPG
AIM
ESP

	x	y	z
x	2.653	-0.059	0.000
y	-0.059	10.920	0.000
z	0.000	0.000	7.954

<r²>	209.328
(<r²>)^1/2	14.468

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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