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	hartrees
Energy at 0K	-317.094798
Energy at 298.15K
HF Energy	-317.094798
Nuclear repulsion energy	212.107918

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'	3451	3398	83.39	501.11	0.30	0.46
2	A'	2266	2231	3.76	309.34	0.09	0.16
3	A'	2104	2072	499.11	8.98	0.33	0.49
4	A'	1296	1276	3.51	41.92	0.17	0.30
5	A'	853	840	419.95	9.17	0.36	0.53
6	A'	643	634	1.39	22.24	0.05	0.10
7	A'	581	572	5.59	2.53	0.61	0.76
8	A'	574	565	0.55	0.85	0.67	0.80
9	A'	425	418	21.16	1.20	0.24	0.39
10	A'	169	166	6.98	0.18	0.62	0.77
11	A'	129	127	8.79	8.25	0.72	0.84
12	A"	2250	2215	25.48	205.24	0.75	0.86
13	A"	1187	1168	0.81	9.65	0.75	0.86
14	A"	712	701	73.36	0.99	0.75	0.86
15	A"	613	603	3.47	0.31	0.75	0.86
16	A"	398	392	6.99	2.13	0.75	0.86
17	A"	375	369	0.35	0.24	0.75	0.86
18	A"	126	124	0.00	9.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.060	0.000
C2	-0.011	1.283	0.000
N3	0.148	2.476	0.000
C4	-0.011	-0.762	1.241
C5	-0.011	-0.762	-1.241
N6	-0.011	-1.333	2.253
N7	-0.011	-1.333	-2.253
H8	-0.627	3.138	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3434	2.5412	1.4252	1.4252	2.5874	2.5874	3.2575
C2	1.3434		1.2033	2.3917	2.3917	3.4523	3.4523	1.9550
N3	2.5412	1.2033		3.4707	3.4707	4.4280	4.4280	1.0192
C4	1.4252	2.3917	3.4707		2.4815	1.1622	3.5400	4.1387
C5	1.4252	2.3917	3.4707	2.4815		3.5400	1.1622	4.1387
N6	2.5874	3.4523	4.4280	1.1622	3.5400		4.5056	5.0446
N7	2.5874	3.4523	4.4280	3.5400	1.1622	4.5056		5.0446
H8	3.2575	1.9550	1.0192	4.1387	4.1387	5.0446	5.0446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.435	C1	C4	N6	179.974
C1	C5	N7	179.974	C2	C1	C4	119.475
C2	C1	C5	119.475	C2	N3	H8	122.976
C4	C1	C5	121.051

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

using model chemistry: B97D3/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	1.030
2	C	0.130
3	N	-0.407
4	C	0.149
5	C	0.149
6	N	-0.601
7	N	-0.601
8	H	0.152

	x	y	z	Total
	-1.201	5.251	0.000	5.387
CHELPG
AIM
ESP

	x	y	z
x	5.918	0.042	0.000
y	0.042	13.867	0.000
z	0.000	0.000	11.275

<r²>	210.771
(<r²>)^1/2	14.518

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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