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	hartrees
Energy at 0K	-314.266755
Energy at 298.15K
HF Energy	-313.544890
Nuclear repulsion energy	209.800580

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'	3511	3328	165.76	479.64	0.31	0.48
2	A'	2185	2071	358.09	86.29	0.13	0.23
3	A'	2145	2033	51.83	65.89	0.10	0.19
4	A'	1318	1250	0.59	62.13	0.29	0.45
5	A'	785	744	697.69	19.03	0.73	0.85
6	A'	725	687	85.83	5.99	0.74	0.85
7	A'	651	617	0.90	8.16	0.12	0.21
8	A'	620	588	0.08	3.11	0.11	0.19
9	A'	481	456	34.97	1.12	0.55	0.71
10	A'	186	176	2.87	0.98	0.75	0.85
11	A'	153	145	5.89	7.27	0.73	0.84
12	A"	2161	2049	0.52	110.39	0.75	0.86
13	A"	1180	1119	0.01	6.25	0.75	0.86
14	A"	785	744	110.61	1.59	0.75	0.86
15	A"	670	636	7.44	0.40	0.75	0.86
16	A"	467	443	8.60	5.34	0.75	0.86
17	A"	454	431	1.24	0.06	0.75	0.86
18	A"	149	141	0.40	10.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.049	0.000
C2	-0.005	1.297	0.000
N3	0.111	2.503	0.000
C4	-0.005	-0.766	1.240
C5	-0.005	-0.766	-1.240
N6	-0.005	-1.362	2.271
N7	-0.005	-1.362	-2.271
H8	-0.590	3.247	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3457	2.5545	1.4327	1.4327	2.6236	2.6236	3.3472
C2	1.3457		1.2117	2.4071	2.4071	3.4972	3.4972	2.0358
N3	2.5545	1.2117		3.4985	3.4985	4.4850	4.4850	1.0217
C4	1.4327	2.4071	3.4985		2.4805	1.1909	3.5615	4.2408
C5	1.4327	2.4071	3.4985	2.4805		3.5615	1.1909	4.2408
N6	2.6236	3.4972	4.4850	1.1909	3.5615		4.5419	5.1718
N7	2.6236	3.4972	4.4850	3.5615	1.1909	4.5419		5.1718
H8	3.3472	2.0358	1.0217	4.2408	4.2408	5.1718	5.1718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.534	C1	C4	N6	179.977
C1	C5	N7	179.977	C2	C1	C4	120.041
C2	C1	C5	120.041	C2	N3	H8	131.244
C4	C1	C5	119.917

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

using model chemistry: MP2=FULL/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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All results from a given calculation for HN=C=C(CN)2 (Dicyanoketenimine)

using model chemistry: MP2=FULL/3-21G*

States and conformations

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