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	hartrees
Energy at 0K	-317.109252
Energy at 298.15K
HF Energy	-316.681974
Nuclear repulsion energy	212.590169

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'	3553	3553	142.68	398.07	0.30	0.46
2	A'	2280	2280	5.75	234.90	0.10	0.18
3	A'	2143	2143	543.42	8.73	0.22	0.36
4	A'	1331	1331	2.14	49.12	0.20	0.33
5	A'	840	840	480.25	7.47	0.62	0.76
6	A'	655	655	2.05	17.09	0.07	0.13
7	A'	610	610	12.62	4.40	0.62	0.76
8	A'	587	587	0.59	0.40	0.53	0.69
9	A'	446	446	30.78	1.39	0.33	0.49
10	A'	177	177	7.04	0.26	0.70	0.82
11	A'	135	135	9.17	8.19	0.73	0.84
12	A"	2274	2274	16.49	175.23	0.75	0.86
13	A"	1222	1222	0.98	9.56	0.75	0.86
14	A"	739	739	81.26	0.72	0.75	0.86
15	A"	631	631	3.94	0.69	0.75	0.86
16	A"	412	412	6.80	3.72	0.75	0.86
17	A"	388	388	0.46	0.20	0.75	0.86
18	A"	133	133	0.00	9.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.059	0.000
C2	-0.008	1.278	0.000
N3	0.134	2.469	0.000
C4	-0.008	-0.760	1.240
C5	-0.008	-0.760	-1.240
N6	-0.008	-1.329	2.250
N7	-0.008	-1.329	-2.250
H8	-0.637	3.127	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3372	2.5319	1.4246	1.4246	2.5838	2.5838	3.2477
C2	1.3372		1.1992	2.3861	2.3861	3.4439	3.4439	1.9531
N3	2.5319	1.1992		3.4621	3.4621	4.4167	4.4167	1.0139
C4	1.4246	2.3861	3.4621		2.4798	1.1592	3.5361	4.1287
C5	1.4246	2.3861	3.4621	2.4798		3.5361	1.1592	4.1287
N6	2.5838	3.4439	4.4167	1.1592	3.5361		4.5003	5.0315
N7	2.5838	3.4439	4.4167	3.5361	1.1592	4.5003		5.0315
H8	3.2477	1.9531	1.0139	4.1287	4.1287	5.0315	5.0315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.213	C1	C4	N6	179.872
C1	C5	N7	179.872	C2	C1	C4	119.498
C2	C1	C5	119.498	C2	N3	H8	123.689
C4	C1	C5	121.005

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

using model chemistry: B2PLYP=FULL/Def2TZVPP

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

using model chemistry: B2PLYP=FULL/Def2TZVPP

States and conformations

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