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	hartrees
Energy at 0K	-317.043502
Energy at 298.15K
HF Energy	-316.662654
Nuclear repulsion energy	212.495167

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'	3550	3387	135.22	421.49	0.31	0.47
2	A'	2288	2183	6.55	234.89	0.10	0.18
3	A'	2152	2053	545.47	10.28	0.18	0.31
4	A'	1336	1275	2.67	53.63	0.20	0.33
5	A'	806	769	504.00	8.62	0.72	0.83
6	A'	656	626	3.23	15.39	0.08	0.16
7	A'	591	564	0.34	0.13	0.67	0.80
8	A'	576	550	7.43	6.12	0.63	0.77
9	A'	435	415	29.70	1.36	0.26	0.41
10	A'	166	159	6.83	0.35	0.73	0.84
11	A'	137	130	8.12	9.48	0.73	0.84
12	A"	2282	2178	16.52	179.47	0.75	0.86
13	A"	1222	1166	1.10	11.04	0.75	0.86
14	A"	742	708	94.36	0.76	0.75	0.86
15	A"	633	604	3.51	0.94	0.75	0.86
16	A"	407	388	7.74	5.45	0.75	0.86
17	A"	390	372	0.21	0.35	0.75	0.86
18	A"	134	128	0.00	10.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.057	0.000
C2	-0.010	1.280	0.000
N3	0.141	2.471	0.000
C4	-0.010	-0.761	1.238
C5	-0.010	-0.761	-1.238
N6	-0.010	-1.332	2.248
N7	-0.010	-1.332	-2.248
H8	-0.623	3.140	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3368	2.5321	1.4244	1.4244	2.5851	2.5851	3.2546
C2	1.3368		1.2003	2.3871	2.3871	3.4469	3.4469	1.9581
N3	2.5321	1.2003		3.4640	3.4640	4.4209	4.4209	1.0154
C4	1.4244	2.3871	3.4640		2.4766	1.1607	3.5332	4.1378
C5	1.4244	2.3871	3.4640	2.4766		3.5332	1.1607	4.1378
N6	2.5851	3.4469	4.4209	1.1607	3.5332		4.4966	5.0429
N7	2.5851	3.4469	4.4209	3.5332	1.1607	4.4966		5.0429
H8	3.2546	1.9581	1.0154	4.1378	4.1378	5.0429	5.0429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.808	C1	C4	N6	179.904
C1	C5	N7	179.904	C2	C1	C4	119.616
C2	C1	C5	119.616	C2	N3	H8	123.989
C4	C1	C5	120.768

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

using model chemistry: B2PLYP=FULL/TZVP

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/TZVP

States and conformations

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