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	hartrees
Energy at 0K	-317.127158
Energy at 298.15K
HF Energy	-317.127158
Nuclear repulsion energy	212.891051

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'	3547	3416	127.82	415.45	0.31	0.48
2	A'	2359	2272	8.53	218.05	0.12	0.21
3	A'	2177	2097	566.98	7.91	0.37	0.54
4	A'	1344	1295	3.21	41.88	0.21	0.34
5	A'	835	804	450.63	7.64	0.75	0.86
6	A'	661	636	2.77	14.23	0.10	0.18
7	A'	626	603	16.13	5.60	0.68	0.81
8	A'	595	573	0.45	0.11	0.45	0.62
9	A'	449	433	33.44	1.17	0.40	0.57
10	A'	177	170	6.31	0.21	0.70	0.83
11	A'	137	132	8.43	9.13	0.73	0.84
12	A"	2349	2262	27.48	176.05	0.75	0.86
13	A"	1234	1189	1.07	7.58	0.75	0.86
14	A"	736	709	89.06	0.89	0.75	0.86
15	A"	635	611	3.85	1.01	0.75	0.86
16	A"	427	411	8.67	5.67	0.75	0.86
17	A"	397	383	0.52	0.28	0.75	0.86
18	A"	133	128	0.00	10.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.060	0.000
C2	-0.006	1.278	0.000
N3	0.127	2.468	0.000
C4	-0.006	-0.760	1.239
C5	-0.006	-0.760	-1.239
N6	-0.006	-1.327	2.245
N7	-0.006	-1.327	-2.245
H8	-0.657	3.116	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3382	2.5316	1.4228	1.4228	2.5782	2.5782	3.2423
C2	1.3382		1.1972	2.3851	2.3851	3.4393	3.4393	1.9499
N3	2.5316	1.1972		3.4602	3.4602	4.4116	4.4116	1.0171
C4	1.4228	2.3851	3.4602		2.4774	1.1554	3.5300	4.1212
C5	1.4228	2.3851	3.4602	2.4774		3.5300	1.1554	4.1212
N6	2.5782	3.4393	4.4116	1.1554	3.5300		4.4910	5.0208
N7	2.5782	3.4393	4.4116	3.5300	1.1554	4.4910		5.0208
H8	3.2423	1.9499	1.0171	4.1212	4.1212	5.0208	5.0208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.630	C1	C4	N6	179.911
C1	C5	N7	179.911	C2	C1	C4	119.472
C2	C1	C5	119.472	C2	N3	H8	123.219
C4	C1	C5	121.057

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

using model chemistry: B3PW91/6-311G**

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	-0.012
2	C	0.352
3	N	-0.380
4	C	0.137
5	C	0.137
6	N	-0.248
7	N	-0.248
8	H	0.261

	x	y	z	Total
	-1.389	5.351	0.000	5.528
CHELPG
AIM
ESP

	x	y	z
x	3.957	-0.022	0.000
y	-0.022	11.958	0.000
z	0.000	0.000	9.280

<r²>	209.167
(<r²>)^1/2	14.463

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

using model chemistry: B3PW91/6-311G**

States and conformations

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