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	hartrees
Energy at 0K	-317.275013
Energy at 298.15K
HF Energy	-317.275013
Nuclear repulsion energy	212.312346

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'	3504	3504	99.07	470.76	0.32	0.48
2	A'	2322	2322	6.60	221.53	0.12	0.21
3	A'	2147	2147	517.48	7.89	0.34	0.51
4	A'	1323	1323	4.61	41.32	0.21	0.34
5	A'	856	856	451.84	8.45	0.74	0.85
6	A'	654	654	2.22	15.37	0.10	0.18
7	A'	611	611	10.33	5.54	0.69	0.81
8	A'	590	590	0.54	0.11	0.54	0.70
9	A'	441	441	28.51	1.25	0.35	0.52
10	A'	176	176	6.15	0.20	0.69	0.82
11	A'	134	134	8.05	9.41	0.73	0.84
12	A"	2310	2310	24.17	179.29	0.75	0.86
13	A"	1214	1214	1.67	7.01	0.75	0.86
14	A"	735	735	87.48	1.31	0.75	0.86
15	A"	629	629	3.00	0.79	0.75	0.86
16	A"	419	419	8.40	5.69	0.75	0.86
17	A"	391	391	0.31	0.35	0.75	0.86
18	A"	131	131	0.00	10.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.060	0.000
C2	-0.009	1.282	0.000
N3	0.140	2.475	0.000
C4	-0.009	-0.761	1.241
C5	-0.009	-0.761	-1.241
N6	-0.009	-1.332	2.250
N7	-0.009	-1.332	-2.250
H8	-0.644	3.126	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3414	2.5388	1.4252	1.4252	2.5851	2.5851	3.2485
C2	1.3414		1.2023	2.3901	2.3901	3.4490	3.4490	1.9507
N3	2.5388	1.2023		3.4688	3.4688	4.4247	4.4247	1.0194
C4	1.4252	2.3901	3.4688		2.4811	1.1599	3.5372	4.1297
C5	1.4252	2.3901	3.4688	2.4811		3.5372	1.1599	4.1297
N6	2.5851	3.4490	4.4247	1.1599	3.5372		4.5005	5.0341
N7	2.5851	3.4490	4.4247	3.5372	1.1599	4.5005		5.0341
H8	3.2485	1.9507	1.0194	4.1297	4.1297	5.0341	5.0341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.893	C1	C4	N6	179.989
C1	C5	N7	179.989	C2	C1	C4	119.491
C2	C1	C5	119.491	C2	N3	H8	122.606
C4	C1	C5	121.017

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

using model chemistry: TPSSh/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	0.022
2	C	0.350
3	N	-0.387
4	C	0.151
5	C	0.151
6	N	-0.271
7	N	-0.271
8	H	0.256

	x	y	z	Total
	-1.362	5.283	0.000	5.456
CHELPG
AIM
ESP

	x	y	z
x	3.989	-0.013	0.000
y	-0.013	12.159	0.000
z	0.000	0.000	9.470

<r²>	210.082
(<r²>)^1/2	14.494

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

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

States and conformations

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