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	hartrees
Energy at 0K	-317.166795
Energy at 298.15K
HF Energy	-317.166795
Nuclear repulsion energy	213.212493

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'	3585	3421	104.90	409.47	0.32	0.48
2	A'	2382	2273	9.80	215.86	0.12	0.21
3	A'	2193	2093	589.69	7.99	0.35	0.52
4	A'	1357	1295	3.52	42.21	0.21	0.35
5	A'	852	813	494.03	8.05	0.75	0.86
6	A'	665	635	2.95	13.87	0.10	0.18
7	A'	632	603	16.31	5.71	0.69	0.81
8	A'	600	572	0.45	0.12	0.42	0.59
9	A'	456	435	34.98	1.15	0.42	0.59
10	A'	177	169	6.48	0.24	0.72	0.83
11	A'	138	131	8.52	9.06	0.73	0.84
12	A"	2372	2264	28.99	174.19	0.75	0.86
13	A"	1246	1190	1.17	7.79	0.75	0.86
14	A"	749	715	98.93	0.82	0.75	0.86
15	A"	640	611	3.63	1.12	0.75	0.86
16	A"	431	412	9.28	5.77	0.75	0.86
17	A"	401	383	0.47	0.27	0.75	0.86
18	A"	134	128	0.00	10.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.060	0.000
C2	-0.006	1.276	0.000
N3	0.127	2.463	0.000
C4	-0.006	-0.759	1.238
C5	-0.006	-0.759	-1.238
N6	-0.006	-1.324	2.243
N7	-0.006	-1.324	-2.243
H8	-0.648	3.118	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3362	2.5273	1.4215	1.4215	2.5745	2.5745	3.2421
C2	1.3362		1.1950	2.3822	2.3822	3.4339	3.4339	1.9503
N3	2.5273	1.1950		3.4550	3.4550	4.4041	4.4041	1.0140
C4	1.4215	2.3822	3.4550		2.4753	1.1530	3.5259	4.1202
C5	1.4215	2.3822	3.4550	2.4753		3.5259	1.1530	4.1202
N6	2.5745	3.4339	4.4041	1.1530	3.5259		4.4855	5.0174
N7	2.5745	3.4339	4.4041	3.5259	1.1530	4.4855		5.0174
H8	3.2421	1.9503	1.0140	4.1202	4.1202	5.0174	5.0174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.587	C1	C4	N6	179.878
C1	C5	N7	179.878	C2	C1	C4	119.464
C2	C1	C5	119.464	C2	N3	H8	123.770
C4	C1	C5	121.072

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

using model chemistry: mPW1PW91/6-311G*

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	-0.021
2	C	0.432
3	N	-0.559
4	C	0.142
5	C	0.142
6	N	-0.255
7	N	-0.255
8	H	0.373

	x	y	z	Total
	-1.452	5.386	0.000	5.578
CHELPG
AIM
ESP

	x	y	z
x	3.913	-0.003	0.000
y	-0.003	11.875	0.000
z	0.000	0.000	9.164

<r²>	208.657
(<r²>)^1/2	14.445

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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