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	hartrees
Energy at 0K	-316.470345
Energy at 298.15K
HF Energy	-315.345055
Nuclear repulsion energy	211.532333

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'	3602	3402	168.48	377.16	0.31	0.47
2	A'	2216	2093	49.25	205.25	0.11	0.19
3	A'	2167	2046	415.62	5.68	0.49	0.66
4	A'	1337	1263	2.32	51.95	0.24	0.39
5	A'	803	758	540.80	16.74	0.53	0.69
6	A'	654	618	1.08	13.98	0.09	0.17
7	A'	595	562	17.82	4.63	0.60	0.75
8	A'	579	547	0.24	0.34	0.51	0.68
9	A'	447	423	41.29	2.49	0.39	0.56
10	A'	172	163	6.89	0.46	0.73	0.84
11	A'	132	125	8.73	7.09	0.73	0.84
12	A"	2221	2097	2.72	144.62	0.75	0.86
13	A"	1226	1158	0.33	8.30	0.75	0.86
14	A"	748	707	85.67	1.30	0.75	0.86
15	A"	625	590	2.40	0.32	0.75	0.86
16	A"	406	383	6.18	3.43	0.75	0.86
17	A"	387	365	0.32	0.16	0.75	0.86
18	A"	128	121	0.02	9.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.059	0.000
C2	-0.010	1.278	0.000
N3	0.143	2.477	0.000
C4	-0.010	-0.759	1.240
C5	-0.010	-0.759	-1.240
N6	-0.010	-1.335	2.266
N7	-0.010	-1.335	-2.266
H8	-0.624	3.142	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3375	2.5403	1.4238	1.4238	2.5999	2.5999	3.2598
C2	1.3375		1.2079	2.3850	2.3850	3.4584	3.4584	1.9625
N3	2.5403	1.2079		3.4684	3.4684	4.4364	4.4364	1.0157
C4	1.4238	2.3850	3.4684		2.4798	1.1761	3.5524	4.1395
C5	1.4238	2.3850	3.4684	2.4798		3.5524	1.1761	4.1395
N6	2.5999	3.4584	4.4364	1.1761	3.5524		4.5311	5.0550
N7	2.5999	3.4584	4.4364	3.5524	1.1761	4.5311		5.0550
H8	3.2598	1.9625	1.0157	4.1395	4.1395	5.0550	5.0550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.714	C1	C4	N6	179.858
C1	C5	N7	179.858	C2	C1	C4	119.444
C2	C1	C5	119.444	C2	N3	H8	123.672
C4	C1	C5	121.113

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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