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	hartrees
Energy at 0K	-317.143650
Energy at 298.15K
HF Energy	-317.143650
Nuclear repulsion energy	213.412774

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'	3568	3426	138.41	400.10	0.31	0.48
2	A'	2386	2290	10.04	210.29	0.12	0.21
3	A'	2195	2108	592.73	7.79	0.36	0.53
4	A'	1358	1303	2.89	41.20	0.21	0.35
5	A'	833	799	447.80	7.82	0.75	0.86
6	A'	665	638	2.90	13.75	0.10	0.18
7	A'	628	603	18.26	5.62	0.68	0.81
8	A'	597	573	0.51	0.11	0.44	0.61
9	A'	453	435	36.76	1.28	0.43	0.60
10	A'	176	169	6.41	0.23	0.71	0.83
11	A'	137	131	8.48	8.91	0.73	0.84
12	A"	2377	2282	28.19	169.37	0.75	0.86
13	A"	1247	1197	1.17	7.42	0.75	0.86
14	A"	743	713	89.10	0.89	0.75	0.86
15	A"	638	612	4.11	1.06	0.75	0.86
16	A"	430	413	8.60	5.72	0.75	0.86
17	A"	400	384	0.55	0.27	0.75	0.86
18	A"	133	128	0.00	10.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.060	0.000
C2	-0.005	1.274	0.000
N3	0.123	2.461	0.000
C4	-0.005	-0.759	1.237
C5	-0.005	-0.759	-1.237
N6	-0.005	-1.322	2.242
N7	-0.005	-1.322	-2.242
H8	-0.663	3.103	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3344	2.5250	1.4205	1.4205	2.5723	2.5723	3.2307
C2	1.3344		1.1943	2.3794	2.3794	3.4299	3.4299	1.9434
N3	2.5250	1.1943		3.4517	3.4517	4.3995	4.3995	1.0148
C4	1.4205	2.3794	3.4517		2.4743	1.1518	3.5241	4.1075
C5	1.4205	2.3794	3.4517	2.4743		3.5241	1.1518	4.1075
N6	2.5723	3.4299	4.3995	1.1518	3.5241		4.4832	5.0036
N7	2.5723	3.4299	4.3995	3.5241	1.1518	4.4832		5.0036
H8	3.2307	1.9434	1.0148	4.1075	4.1075	5.0036	5.0036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.818	C1	C4	N6	179.864
C1	C5	N7	179.864	C2	C1	C4	119.434
C2	C1	C5	119.434	C2	N3	H8	123.015
C4	C1	C5	121.132

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

using model chemistry: B1B95/6-311G**

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	-0.000
2	C	0.339
3	N	-0.372
4	C	0.121
5	C	0.121
6	N	-0.235
7	N	-0.235
8	H	0.263

	x	y	z	Total
	-1.396	5.316	0.000	5.496
CHELPG
AIM
ESP

	x	y	z
x	3.924	-0.035	0.000
y	-0.035	11.788	0.000
z	0.000	0.000	9.132

<r²>	208.219
(<r²>)^1/2	14.430

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

using model chemistry: B1B95/6-311G**

States and conformations

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