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	hartrees
Energy at 0K	-317.135327
Energy at 298.15K
HF Energy	-317.135327
Nuclear repulsion energy	212.188936

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'	3557	3409	134.32	384.58	0.29	0.45
2	A'	2370	2271	10.92	286.96	0.09	0.16
3	A'	2180	2090	603.73	8.54	0.32	0.49
4	A'	1353	1297	3.11	43.49	0.18	0.30
5	A'	859	823	424.68	9.47	0.42	0.59
6	A'	665	637	2.47	19.53	0.05	0.10
7	A'	604	579	10.93	3.46	0.60	0.75
8	A'	588	563	0.62	0.71	0.49	0.66
9	A'	441	423	29.29	1.39	0.27	0.42
10	A'	175	168	7.74	0.19	0.65	0.79
11	A'	134	129	9.40	7.88	0.72	0.84
12	A"	2360	2262	32.39	195.28	0.75	0.86
13	A"	1245	1193	1.67	10.58	0.75	0.86
14	A"	732	702	78.61	0.69	0.75	0.86
15	A"	630	604	3.81	0.59	0.75	0.86
16	A"	411	394	7.44	2.60	0.75	0.86
17	A"	388	372	0.38	0.18	0.75	0.86
18	A"	131	125	0.02	8.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.061	0.000
C2	-0.008	1.281	0.000
N3	0.137	2.475	0.000
C4	-0.008	-0.762	1.243
C5	-0.008	-0.762	-1.243
N6	-0.008	-1.330	2.254
N7	-0.008	-1.330	-2.254
H8	-0.654	3.117	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3417	2.5399	1.4266	1.4266	2.5872	2.5872	3.2432
C2	1.3417		1.2028	2.3909	2.3909	3.4497	3.4497	1.9468
N3	2.5399	1.2028		3.4701	3.4701	4.4252	4.4252	1.0188
C4	1.4266	2.3909	3.4701		2.4851	1.1606	3.5428	4.1242
C5	1.4266	2.3909	3.4701	2.4851		3.5428	1.1606	4.1242
N6	2.5872	3.4497	4.4252	1.1606	3.5428		4.5087	5.0280
N7	2.5872	3.4497	4.4252	3.5428	1.1606	4.5087		5.0280
H8	3.2432	1.9468	1.0188	4.1242	4.1242	5.0280	5.0280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.088	C1	C4	N6	179.897
C1	C5	N7	179.897	C2	C1	C4	119.430
C2	C1	C5	119.430	C2	N3	H8	122.186
C4	C1	C5	121.140

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.898
2	C	-0.341
3	N	-0.142
4	C	-0.476
5	C	-0.476
6	N	-0.280
7	N	-0.280
8	H	0.099

	x	y	z	Total
	-1.287	5.292	0.000	5.446
CHELPG
AIM
ESP

	x	y	z
x	5.702	0.030	0.000
y	0.030	13.333	0.000
z	0.000	0.000	10.690

<r²>	210.728
(<r²>)^1/2	14.516

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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