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	hartrees
Energy at 0K	-317.162599
Energy at 298.15K
HF Energy	-317.162599
Nuclear repulsion energy	213.213659

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'	3543	3419	138.75	392.92	0.29	0.45
2	A'	2353	2271	8.28	288.88	0.09	0.16
3	A'	2168	2092	600.37	8.68	0.36	0.53
4	A'	1341	1294	1.81	43.26	0.18	0.30
5	A'	833	804	445.27	7.57	0.42	0.59
6	A'	659	636	2.36	19.26	0.05	0.10
7	A'	610	589	12.72	3.21	0.60	0.75
8	A'	591	571	0.43	0.57	0.61	0.76
9	A'	449	433	30.59	1.18	0.27	0.43
10	A'	175	169	7.44	0.20	0.67	0.80
11	A'	135	130	9.56	7.68	0.72	0.84
12	A"	2341	2259	32.93	190.38	0.75	0.86
13	A"	1228	1186	0.89	10.59	0.75	0.86
14	A"	735	709	77.01	0.60	0.75	0.86
15	A"	632	610	4.67	0.65	0.75	0.86
16	A"	418	404	7.30	2.42	0.75	0.86
17	A"	394	380	0.61	0.16	0.75	0.86
18	A"	132	127	0.00	8.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.061	0.000
C2	-0.007	1.275	0.000
N3	0.130	2.462	0.000
C4	-0.007	-0.759	1.239
C5	-0.007	-0.759	-1.239
N6	-0.007	-1.323	2.244
N7	-0.007	-1.323	-2.244
H8	-0.644	3.120	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3362	2.5265	1.4220	1.4220	2.5746	2.5746	3.2440
C2	1.3362		1.1945	2.3821	2.3821	3.4333	3.4333	1.9515
N3	2.5265	1.1945		3.4540	3.4540	4.4025	4.4025	1.0152
C4	1.4220	2.3821	3.4540		2.4773	1.1526	3.5279	4.1219
C5	1.4220	2.3821	3.4540	2.4773		3.5279	1.1526	4.1219
N6	2.5746	3.4333	4.4025	1.1526	3.5279		4.4879	5.0183
N7	2.5746	3.4333	4.4025	3.5279	1.1526	4.4879		5.0183
H8	3.2440	1.9515	1.0152	4.1219	4.1219	5.0183	5.0183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.442	C1	C4	N6	179.865
C1	C5	N7	179.865	C2	C1	C4	119.421
C2	C1	C5	119.421	C2	N3	H8	123.850
C4	C1	C5	121.159

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	1.037
2	C	0.196
3	N	-0.458
4	C	0.111
5	C	0.111
6	N	-0.591
7	N	-0.591
8	H	0.184

	x	y	z	Total
	-1.255	5.370	0.000	5.515
CHELPG
AIM
ESP

	x	y	z
x	5.724	0.024	0.000
y	0.024	13.274	0.000
z	0.000	0.000	10.673

<r²>	208.939
(<r²>)^1/2	14.455

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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