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	hartrees
Energy at 0K	-313.036791
Energy at 298.15K
HF Energy	-313.036791
Nuclear repulsion energy	207.434404

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'	3545	3116	41.11	336.54	0.32	0.49
2	A'	2403	2112	2.82	121.15	0.11	0.20
3	A'	2211	1943	183.49	8.41	0.17	0.28
4	A'	1357	1193	0.63	33.01	0.22	0.36
5	A'	989	869	372.46	22.64	0.67	0.80
6	A'	669	588	0.31	7.99	0.09	0.17
7	A'	622	547	8.15	6.79	0.71	0.83
8	A'	598	525	0.05	0.05	0.51	0.67
9	A'	409	359	15.08	1.71	0.40	0.58
10	A'	178	156	5.89	0.36	0.68	0.81
11	A'	134	118	4.69	5.79	0.72	0.84
12	A"	2392	2102	11.96	106.92	0.75	0.86
13	A"	1232	1083	0.30	6.36	0.75	0.86
14	A"	779	685	72.16	6.00	0.75	0.86
15	A"	623	548	0.05	0.42	0.75	0.86
16	A"	399	351	6.54	2.72	0.75	0.86
17	A"	386	339	0.87	1.12	0.75	0.86
18	A"	130	114	0.02	7.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	-0.043	0.000
C2	-0.021	1.307	0.000
N3	0.206	2.537	0.000
C4	-0.021	-0.772	1.258
C5	-0.021	-0.772	-1.258
N6	-0.021	-1.375	2.291
N7	-0.021	-1.375	-2.291
H8	-0.658	3.165	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3506	2.5902	1.4539	1.4539	2.6500	2.6500	3.2714
C2	1.3506		1.2503	2.4303	2.4303	3.5275	3.5275	1.9643
N3	2.5902	1.2503		3.5473	3.5473	4.5389	4.5389	1.0679
C4	1.4539	2.4303	3.5473		2.5161	1.1962	3.6002	4.1824
C5	1.4539	2.4303	3.5473	2.5161		3.6002	1.1962	4.1824
N6	2.6500	3.5275	4.5389	1.1962	3.6002		4.5827	5.1253
N7	2.6500	3.5275	4.5389	3.6002	1.1962	4.5827		5.1253
H8	3.2714	1.9643	1.0679	4.1824	4.1824	5.1253	5.1253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	169.576	C1	C4	N6	179.827
C1	C5	N7	179.827	C2	C1	C4	120.080
C2	C1	C5	120.080	C2	N3	H8	115.628
C4	C1	C5	119.840

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

using model chemistry: mPW1PW91/STO-3G

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	-0.050
2	C	0.187
3	N	-0.234
4	C	0.081
5	C	0.081
6	N	-0.156
7	N	-0.156
8	H	0.247

	x	y	z	Total
	-1.446	4.230	0.000	4.470
CHELPG
AIM
ESP

	x	y	z
x	1.468	-0.151	0.000
y	-0.151	8.834	0.000
z	0.000	0.000	5.667

<r²>	216.026
(<r²>)^1/2	14.698

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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