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	hartrees
Energy at 0K	-317.310301
Energy at 298.15K
HF Energy	-317.310301
Nuclear repulsion energy	212.652550

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'	3502	3381	113.79	440.80	0.29	0.45
2	A'	2317	2237	6.42	293.00	0.09	0.16
3	A'	2138	2064	549.10	8.56	0.34	0.51
4	A'	1320	1275	2.91	42.68	0.18	0.30
5	A'	851	822	445.12	8.71	0.40	0.57
6	A'	653	630	1.88	20.46	0.05	0.10
7	A'	598	577	8.07	3.06	0.62	0.76
8	A'	586	566	0.57	0.63	0.66	0.80
9	A'	442	427	26.62	1.29	0.26	0.42
10	A'	175	168	7.14	0.20	0.66	0.79
11	A'	133	128	9.06	7.91	0.72	0.84
12	A"	2304	2223	29.28	193.55	0.75	0.86
13	A"	1209	1167	1.36	9.89	0.75	0.86
14	A"	733	708	76.86	0.88	0.75	0.86
15	A"	626	604	3.86	0.48	0.75	0.86
16	A"	412	398	7.21	2.39	0.75	0.86
17	A"	388	374	0.38	0.20	0.75	0.86
18	A"	130	125	0.00	8.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.060	0.000
C2	-0.010	1.279	0.000
N3	0.142	2.469	0.000
C4	-0.010	-0.760	1.240
C5	-0.010	-0.760	-1.240
N6	-0.010	-1.328	2.248
N7	-0.010	-1.328	-2.248
H8	-0.631	3.131	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3393	2.5335	1.4242	1.4242	2.5812	2.5812	3.2509
C2	1.3393		1.1993	2.3870	2.3870	3.4429	3.4429	1.9532
N3	2.5335	1.1993		3.4624	3.4624	4.4154	4.4154	1.0176
C4	1.4242	2.3870	3.4624		2.4805	1.1570	3.5344	4.1310
C5	1.4242	2.3870	3.4624	2.4805		3.5344	1.1570	4.1310
N6	2.5812	3.4429	4.4154	1.1570	3.5344		4.4964	5.0324
N7	2.5812	3.4429	4.4154	3.5344	1.1570	4.4964		5.0324
H8	3.2509	1.9532	1.0176	4.1310	4.1310	5.0324	5.0324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.740	C1	C4	N6	179.954
C1	C5	N7	179.954	C2	C1	C4	119.447
C2	C1	C5	119.447	C2	N3	H8	123.322
C4	C1	C5	121.105

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

using model chemistry: TPSSh/aug-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	0.936
2	C	0.191
3	N	-0.457
4	C	0.222
5	C	0.222
6	N	-0.642
7	N	-0.642
8	H	0.172

	x	y	z	Total
	-1.235	5.314	0.000	5.456
CHELPG
AIM
ESP

	x	y	z
x	5.772	0.032	0.000
y	0.032	13.488	0.000
z	0.000	0.000	10.876

<r²>	209.867
(<r²>)^1/2	14.487

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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