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	hartrees
Energy at 0K	-317.088140
Energy at 298.15K
HF Energy	-317.088140
Nuclear repulsion energy	213.199084

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'	3583	3431	139.83	383.45	0.31	0.47
2	A'	2389	2288	9.40	202.42	0.11	0.20
3	A'	2199	2106	566.53	7.45	0.36	0.53
4	A'	1355	1298	1.51	39.57	0.21	0.35
5	A'	826	791	446.26	7.49	0.71	0.83
6	A'	665	637	2.30	14.11	0.09	0.16
7	A'	635	608	18.80	3.85	0.67	0.80
8	A'	593	568	0.17	0.23	0.48	0.65
9	A'	460	440	37.07	1.34	0.45	0.62
10	A'	180	172	7.94	0.24	0.71	0.83
11	A'	135	129	9.22	8.01	0.73	0.84
12	A"	2379	2279	28.10	160.86	0.75	0.86
13	A"	1243	1190	0.90	7.18	0.75	0.86
14	A"	745	714	82.05	1.17	0.75	0.86
15	A"	632	606	3.46	0.82	0.75	0.86
16	A"	436	417	7.91	3.88	0.75	0.86
17	A"	401	384	0.61	0.18	0.75	0.86
18	A"	131	125	0.02	9.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.062	0.000
C2	-0.005	1.273	0.000
N3	0.124	2.461	0.000
C4	-0.005	-0.759	1.239
C5	-0.005	-0.759	-1.239
N6	-0.005	-1.321	2.247
N7	-0.005	-1.321	-2.247
H8	-0.658	3.108	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3347	2.5268	1.4213	1.4213	2.5754	2.5754	3.2365
C2	1.3347		1.1958	2.3792	2.3792	3.4315	3.4315	1.9479
N3	2.5268	1.1958		3.4525	3.4525	4.4014	4.4014	1.0141
C4	1.4213	2.3792	3.4525		2.4778	1.1541	3.5306	4.1122
C5	1.4213	2.3792	3.4525	2.4778		3.5306	1.1541	4.1122
N6	2.5754	3.4315	4.4014	1.1541	3.5306		4.4932	5.0090
N7	2.5754	3.4315	4.4014	3.5306	1.1541	4.4932		5.0090
H8	3.2365	1.9479	1.0141	4.1122	4.1122	5.0090	5.0090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.810	C1	C4	N6	179.834
C1	C5	N7	179.834	C2	C1	C4	119.344
C2	C1	C5	119.344	C2	N3	H8	123.420
C4	C1	C5	121.312

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.218
2	C	0.464
3	N	-0.489
4	C	0.280
5	C	0.280
6	N	-0.324
7	N	-0.324
8	H	0.329

	x	y	z	Total
	-1.311	5.210	0.000	5.372
CHELPG
AIM
ESP

	x	y	z
x	4.175	-0.070	0.000
y	-0.070	11.837	0.000
z	0.000	0.000	9.223

<r²>	208.204
(<r²>)^1/2	14.429

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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