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	hartrees
Energy at 0K	-317.268720
Energy at 298.15K
HF Energy	-317.268720
Nuclear repulsion energy	212.686049

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'	3519	3403	114.55	452.73	0.31	0.48
2	A'	2350	2272	7.65	215.47	0.12	0.21
3	A'	2159	2087	558.01	8.21	0.33	0.50
4	A'	1334	1290	3.51	43.11	0.21	0.34
5	A'	848	820	454.70	8.11	0.75	0.86
6	A'	656	634	2.45	13.94	0.10	0.18
7	A'	627	606	14.45	5.79	0.68	0.81
8	A'	595	575	0.36	0.10	0.51	0.68
9	A'	447	432	31.04	1.21	0.39	0.57
10	A'	178	172	6.60	0.23	0.70	0.82
11	A'	138	133	8.43	9.00	0.73	0.84
12	A"	2338	2261	25.96	174.43	0.75	0.86
13	A"	1220	1179	1.44	8.04	0.75	0.86
14	A"	738	713	88.04	1.06	0.75	0.86
15	A"	635	614	3.81	1.03	0.75	0.86
16	A"	426	412	8.39	5.60	0.75	0.86
17	A"	396	383	0.50	0.24	0.75	0.86
18	A"	135	131	0.00	10.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.058	0.000
C2	-0.006	1.281	0.000
N3	0.127	2.472	0.000
C4	-0.006	-0.762	1.241
C5	-0.006	-0.762	-1.241
N6	-0.006	-1.330	2.246
N7	-0.006	-1.330	-2.246
H8	-0.658	3.120	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3391	2.5335	1.4260	1.4260	2.5809	2.5809	3.2447
C2	1.3391		1.1983	2.3896	2.3896	3.4437	3.4437	1.9515
N3	2.5335	1.1983		3.4656	3.4656	4.4174	4.4174	1.0181
C4	1.4260	2.3896	3.4656		2.4810	1.1549	3.5324	4.1270
C5	1.4260	2.3896	3.4656	2.4810		3.5324	1.1549	4.1270
N6	2.5809	3.4437	4.4174	1.1549	3.5324		4.4919	5.0271
N7	2.5809	3.4437	4.4174	3.5324	1.1549	4.4919		5.0271
H8	3.2447	1.9515	1.0181	4.1270	4.1270	5.0271	5.0271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.624	C1	C4	N6	179.923
C1	C5	N7	179.923	C2	C1	C4	119.550
C2	C1	C5	119.550	C2	N3	H8	123.191
C4	C1	C5	120.900

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

using model chemistry: B3LYP/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	0.007
2	C	0.307
3	N	-0.339
4	C	0.086
5	C	0.086
6	N	-0.202
7	N	-0.202
8	H	0.256

	x	y	z	Total
	-1.384	5.318	0.000	5.495
CHELPG
AIM
ESP

	x	y	z
x	3.954	-0.041	0.000
y	-0.041	11.997	0.000
z	0.000	0.000	9.224

<r²>	209.739
(<r²>)^1/2	14.482

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

using model chemistry: B3LYP/6-311G**

States and conformations

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