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	hartrees
Energy at 0K	-317.173378
Energy at 298.15K
HF Energy	-317.173378
Nuclear repulsion energy	213.714465

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'	3567	3414	145.99	387.87	0.30	0.46
2	A'	2382	2280	9.49	230.97	0.10	0.19
3	A'	2190	2096	608.14	7.60	0.41	0.58
4	A'	1353	1295	1.64	41.06	0.19	0.32
5	A'	828	793	450.68	5.60	0.71	0.83
6	A'	663	635	2.57	15.00	0.08	0.15
7	A'	617	591	16.65	3.93	0.65	0.79
8	A'	594	568	0.58	0.34	0.51	0.68
9	A'	454	434	34.67	1.11	0.37	0.54
10	A'	176	168	7.13	0.21	0.71	0.83
11	A'	135	129	9.12	7.95	0.73	0.84
12	A"	2372	2270	30.94	171.93	0.75	0.86
13	A"	1240	1187	0.79	8.75	0.75	0.86
14	A"	741	710	79.79	0.79	0.75	0.86
15	A"	635	608	4.82	0.75	0.75	0.86
16	A"	422	404	7.46	3.52	0.75	0.86
17	A"	395	378	0.57	0.20	0.75	0.86
18	A"	131	126	0.00	9.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.271	0.000
N3	0.124	2.456	0.000
C4	-0.006	-0.758	1.237
C5	-0.006	-0.758	-1.237
N6	-0.006	-1.318	2.240
N7	-0.006	-1.318	-2.240
H8	-0.652	3.106	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3327	2.5204	1.4195	1.4195	2.5689	2.5689	3.2324
C2	1.3327		1.1915	2.3764	2.3764	3.4243	3.4243	1.9450
N3	2.5204	1.1915		3.4457	3.4457	4.3909	4.3909	1.0125
C4	1.4195	2.3764	3.4457		2.4740	1.1494	3.5223	4.1078
C5	1.4195	2.3764	3.4457	2.4740		3.5223	1.1494	4.1078
N6	2.5689	3.4243	4.3909	1.1494	3.5223		4.4808	5.0010
N7	2.5689	3.4243	4.3909	3.5223	1.1494	4.4808		5.0010
H8	3.2324	1.9450	1.0125	4.1078	4.1078	5.0010	5.0010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.743	C1	C4	N6	179.818
C1	C5	N7	179.818	C2	C1	C4	119.376
C2	C1	C5	119.376	C2	N3	H8	123.679
C4	C1	C5	121.247

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

using model chemistry: B1B95/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	-0.085
2	C	0.181
3	N	-0.112
4	C	-0.027
5	C	-0.027
6	N	-0.074
7	N	-0.074
8	H	0.219

	x	y	z	Total
	-1.291	5.341	0.000	5.495
CHELPG
AIM
ESP

	x	y	z
x	4.693	-0.024	0.000
y	-0.024	12.292	0.000
z	0.000	0.000	9.724

<r²>	207.822
(<r²>)^1/2	14.416

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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