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	hartrees
Energy at 0K	-317.090483
Energy at 298.15K
HF Energy	-317.090483
Nuclear repulsion energy	212.086853

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	3403	75.35	520.04	0.31	0.47
2	A'	2269	2237	3.54	251.85	0.11	0.19
3	A'	2108	2079	475.47	7.96	0.37	0.54
4	A'	1296	1278	3.74	40.15	0.19	0.32
5	A'	857	845	424.99	6.36	0.66	0.80
6	A'	643	634	1.43	17.95	0.08	0.15
7	A'	584	576	6.10	3.21	0.65	0.79
8	A'	575	567	0.62	0.56	0.63	0.77
9	A'	425	419	21.37	1.09	0.28	0.44
10	A'	170	168	6.55	0.18	0.66	0.80
11	A'	129	127	8.21	8.59	0.73	0.84
12	A"	2253	2222	22.20	190.07	0.75	0.86
13	A"	1187	1170	0.70	7.89	0.75	0.86
14	A"	713	703	75.11	1.37	0.75	0.86
15	A"	614	605	3.34	0.35	0.75	0.86
16	A"	399	394	7.11	3.13	0.75	0.86
17	A"	374	369	0.29	0.29	0.75	0.86
18	A"	126	124	0.00	9.71	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	0.147	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	-0.630	3.135	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3435	2.5416	1.4252	1.4252	2.5877	2.5877	3.2553
C2	1.3435		1.2036	2.3918	2.3918	3.4528	3.4528	1.9532
N3	2.5416	1.2036		3.4712	3.4712	4.4288	4.4288	1.0193
C4	1.4252	2.3918	3.4712		2.4814	1.1625	3.5400	4.1365
C5	1.4252	2.3918	3.4712	2.4814		3.5400	1.1625	4.1365
N6	2.5877	3.4528	4.4288	1.1625	3.5400		4.5058	5.0427
N7	2.5877	3.4528	4.4288	3.5400	1.1625	4.5058		5.0427
H8	3.2553	1.9532	1.0193	4.1365	4.1365	5.0427	5.0427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.469	C1	C4	N6	179.979
C1	C5	N7	179.979	C2	C1	C4	119.478
C2	C1	C5	119.478	C2	N3	H8	122.748
C4	C1	C5	121.044

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

using model chemistry: B97D3/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	-0.065
2	C	0.146
3	N	-0.074
4	C	-0.048
5	C	-0.048
6	N	-0.054
7	N	-0.054
8	H	0.197

	x	y	z	Total
	-1.226	5.228	0.000	5.370
CHELPG
AIM
ESP

	x	y	z
x	4.824	-0.000	0.000
y	-0.000	12.935	0.000
z	0.000	0.000	10.335

<r²>	210.472
(<r²>)^1/2	14.508

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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