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	hartrees
Energy at 0K	-317.095508
Energy at 298.15K
HF Energy	-317.095508
Nuclear repulsion energy	212.298613

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'	3595	3421	125.03	412.07	0.31	0.47
2	A'	2391	2275	9.94	198.63	0.13	0.22
3	A'	2201	2094	567.99	9.06	0.35	0.52
4	A'	1363	1297	3.41	43.25	0.22	0.36
5	A'	844	803	466.64	9.53	0.75	0.86
6	A'	667	635	2.93	13.02	0.11	0.19
7	A'	632	601	16.85	6.45	0.71	0.83
8	A'	593	565	0.34	0.13	0.33	0.50
9	A'	443	422	33.89	1.24	0.45	0.62
10	A'	176	167	7.34	0.22	0.71	0.83
11	A'	135	128	8.56	9.51	0.73	0.84
12	A"	2381	2265	27.73	173.92	0.75	0.86
13	A"	1251	1190	1.26	7.41	0.75	0.86
14	A"	742	706	95.29	1.23	0.75	0.86
15	A"	632	601	2.87	1.27	0.75	0.86
16	A"	428	407	9.01	6.78	0.75	0.86
17	A"	392	373	0.49	0.26	0.75	0.86
18	A"	131	125	0.00	10.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.061	0.000
C2	-0.006	1.280	0.000
N3	0.126	2.474	0.000
C4	-0.006	-0.761	1.242
C5	-0.006	-0.761	-1.242
N6	-0.006	-1.329	2.254
N7	-0.006	-1.329	-2.254
H8	-0.662	3.116	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3408	2.5385	1.4257	1.4257	2.5862	2.5862	3.2439
C2	1.3408		1.2016	2.3893	2.3893	3.4477	3.4477	1.9497
N3	2.5385	1.2016		3.4682	3.4682	4.4229	4.4229	1.0160
C4	1.4257	2.3893	3.4682		2.4835	1.1605	3.5415	4.1238
C5	1.4257	2.3893	3.4682	2.4835		3.5415	1.1605	4.1238
N6	2.5862	3.4477	4.4229	1.1605	3.5415		4.5079	5.0268
N7	2.5862	3.4477	4.4229	3.5415	1.1605	4.5079		5.0268
H8	3.2439	1.9497	1.0160	4.1238	4.1238	5.0268	5.0268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.707	C1	C4	N6	179.860
C1	C5	N7	179.860	C2	C1	C4	119.426
C2	C1	C5	119.426	C2	N3	H8	122.879
C4	C1	C5	121.148

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

using model chemistry: mPW1PW91/6-31G**

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	-0.030
2	C	0.512
3	N	-0.605
4	C	0.364
5	C	0.364
6	N	-0.469
7	N	-0.469
8	H	0.334

	x	y	z	Total
	-1.442	5.271	0.000	5.465
CHELPG
AIM
ESP

	x	y	z
x	3.553	-0.042	0.000
y	-0.042	11.691	0.000
z	0.000	0.000	8.934

<r²>	209.844
(<r²>)^1/2	14.486

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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