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	hartrees
Energy at 0K	-316.960295
Energy at 298.15K
HF Energy	-316.960295
Nuclear repulsion energy	211.815849

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'	3657	3487	205.98	411.39	0.31	0.48
2	A'	2344	2235	10.24	193.24	0.12	0.22
3	A'	2227	2124	577.93	13.76	0.38	0.56
4	A'	1356	1293	2.15	44.56	0.24	0.39
5	A'	706	673	497.08	22.92	0.47	0.64
6	A'	670	639	10.96	11.92	0.16	0.27
7	A'	668	637	148.27	5.14	0.45	0.62
8	A'	601	574	0.22	0.07	0.46	0.63
9	A'	438	418	27.61	1.12	0.70	0.83
10	A'	181	172	4.99	0.16	0.74	0.85
11	A'	139	133	7.02	10.86	0.73	0.85
12	A"	2335	2227	40.42	180.88	0.75	0.86
13	A"	1249	1192	1.32	5.69	0.75	0.86
14	A"	770	734	135.37	0.54	0.75	0.86
15	A"	639	610	4.53	1.05	0.75	0.86
16	A"	419	400	8.91	7.78	0.75	0.86
17	A"	387	369	0.66	0.21	0.75	0.86
18	A"	136	129	0.22	12.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.059	0.000
C2	-0.008	1.286	0.000
N3	0.120	2.479	0.000
C4	-0.008	-0.762	1.235
C5	-0.008	-0.762	-1.235
N6	-0.008	-1.345	2.249
N7	-0.008	-1.345	-2.249
H8	-0.526	3.256	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3452	2.5412	1.4208	1.4208	2.5912	2.5912	3.3551
C2	1.3452		1.1997	2.3916	2.3916	3.4619	3.4619	2.0366
N3	2.5412	1.1997		3.4706	3.4706	4.4386	4.4386	1.0106
C4	1.4208	2.3916	3.4706		2.4694	1.1705	3.5326	4.2351
C5	1.4208	2.3916	3.4706	2.4694		3.5326	1.1705	4.2351
N6	2.5912	3.4619	4.4386	1.1705	3.5326		4.4989	5.1478
N7	2.5912	3.4619	4.4386	3.5326	1.1705	4.4989		5.1478
H8	3.3551	2.0366	1.0106	4.2351	4.2351	5.1478	5.1478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.844	C1	C4	N6	179.763
C1	C5	N7	179.763	C2	C1	C4	119.655
C2	C1	C5	119.655	C2	N3	H8	134.096
C4	C1	C5	120.690

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

using model chemistry: B1B95/6-31G

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	0.057
2	C	0.336
3	N	-0.499
4	C	0.102
5	C	0.102
6	N	-0.240
7	N	-0.240
8	H	0.381

	x	y	z	Total
	-1.479	5.963	0.000	6.143
CHELPG
AIM
ESP

	x	y	z
x	3.096	0.122	0.000
y	0.122	11.825	0.000
z	0.000	0.000	8.759

<r²>	211.053
(<r²>)^1/2	14.528

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

using model chemistry: B1B95/6-31G

States and conformations

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