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	hartrees
Energy at 0K	-317.301268
Energy at 298.15K
HF Energy	-317.301268
Nuclear repulsion energy	212.549615

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'	3506	3379	111.36	465.00	0.31	0.47
2	A'	2328	2243	6.72	254.96	0.11	0.20
3	A'	2151	2073	549.13	9.56	0.28	0.44
4	A'	1326	1278	3.69	45.96	0.18	0.31
5	A'	825	795	466.63	7.83	0.74	0.85
6	A'	655	631	2.91	16.33	0.08	0.15
7	A'	610	588	6.62	5.01	0.64	0.78
8	A'	593	571	0.87	0.10	0.58	0.73
9	A'	436	420	28.21	1.24	0.26	0.42
10	A'	174	168	7.10	0.16	0.68	0.81
11	A'	135	130	8.00	10.26	0.73	0.84
12	A"	2314	2230	28.20	195.64	0.75	0.86
13	A"	1211	1167	1.48	9.67	0.75	0.86
14	A"	736	709	91.92	0.96	0.75	0.86
15	A"	631	608	3.51	0.93	0.75	0.86
16	A"	416	400	8.61	5.56	0.75	0.86
17	A"	392	378	0.23	0.42	0.75	0.86
18	A"	131	126	0.00	11.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.058	0.000
C2	-0.010	1.281	0.000
N3	0.144	2.471	0.000
C4	-0.010	-0.761	1.239
C5	-0.010	-0.761	-1.239
N6	-0.010	-1.332	2.247
N7	-0.010	-1.332	-2.247
H8	-0.624	3.141	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3398	2.5342	1.4242	1.4242	2.5825	2.5825	3.2578
C2	1.3398		1.1996	2.3886	2.3886	3.4462	3.4462	1.9583
N3	2.5342	1.1996		3.4646	3.4646	4.4196	4.4196	1.0185
C4	1.4242	2.3886	3.4646		2.4779	1.1583	3.5322	4.1395
C5	1.4242	2.3886	3.4646	2.4779		3.5322	1.1583	4.1395
N6	2.5825	3.4462	4.4196	1.1583	3.5322		4.4935	5.0428
N7	2.5825	3.4462	4.4196	3.5322	1.1583	4.4935		5.0428
H8	3.2578	1.9583	1.0185	4.1395	4.1395	5.0428	5.0428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.638	C1	C4	N6	179.984
C1	C5	N7	179.984	C2	C1	C4	119.548
C2	C1	C5	119.548	C2	N3	H8	123.769
C4	C1	C5	120.903

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

using model chemistry: TPSSh/TZVP

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	-0.248
2	C	0.218
3	N	-0.145
4	C	0.011
5	C	0.011
6	N	-0.056
7	N	-0.056
8	H	0.264

	x	y	z	Total
	-1.375	5.394	0.000	5.567
CHELPG
AIM
ESP

	x	y	z
x	4.565	0.066	0.000
y	0.066	12.786	0.000
z	0.000	0.000	10.041

<r²>	209.995
(<r²>)^1/2	14.491

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

using model chemistry: TPSSh/TZVP

States and conformations

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