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	hartrees
Energy at 0K	-317.241131
Energy at 298.15K
HF Energy	-317.241131
Nuclear repulsion energy	211.306618

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'	3483	3369	94.50	461.31	0.30	0.46
2	A'	2310	2234	7.52	294.94	0.09	0.17
3	A'	2133	2064	529.93	8.67	0.30	0.46
4	A'	1320	1277	4.94	42.97	0.18	0.30
5	A'	875	846	422.10	11.08	0.40	0.57
6	A'	653	632	1.90	21.32	0.05	0.10
7	A'	585	566	5.71	2.98	0.62	0.76
8	A'	578	559	1.02	0.91	0.56	0.71
9	A'	429	415	23.91	1.48	0.25	0.40
10	A'	173	168	7.19	0.19	0.62	0.77
11	A'	131	127	8.68	8.27	0.72	0.84
12	A"	2298	2223	27.62	202.63	0.75	0.86
13	A"	1213	1173	2.22	9.93	0.75	0.86
14	A"	726	702	76.95	1.10	0.75	0.86
15	A"	619	598	3.08	0.36	0.75	0.86
16	A"	401	388	7.16	2.46	0.75	0.86
17	A"	379	367	0.16	0.25	0.75	0.86
18	A"	128	124	0.01	9.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	-0.060	0.000
C2	-0.012	1.287	0.000
N3	0.154	2.485	0.000
C4	-0.012	-0.764	1.245
C5	-0.012	-0.764	-1.245
N6	-0.012	-1.338	2.261
N7	-0.012	-1.338	-2.261
H8	-0.635	3.138	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3469	2.5507	1.4301	1.4301	2.5976	2.5976	3.2578
C2	1.3469		1.2099	2.3989	2.3989	3.4649	3.4649	1.9528
N3	2.5507	1.2099		3.4833	3.4833	4.4454	4.4454	1.0231
C4	1.4301	2.3989	3.4833		2.4901	1.1675	3.5532	4.1423
C5	1.4301	2.3989	3.4833	2.4901		3.5532	1.1675	4.1423
N6	2.5976	3.4649	4.4454	1.1675	3.5532		4.5226	5.0534
N7	2.5976	3.4649	4.4454	3.5532	1.1675	4.5226		5.0534
H8	3.2578	1.9528	1.0231	4.1423	4.1423	5.0534	5.0534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.144	C1	C4	N6	179.981
C1	C5	N7	179.981	C2	C1	C4	119.473
C2	C1	C5	119.473	C2	N3	H8	121.752
C4	C1	C5	121.055

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	1.885
2	C	-0.285
3	N	-0.143
4	C	-0.509
5	C	-0.509
6	N	-0.268
7	N	-0.268
8	H	0.097

	x	y	z	Total
	-1.249	5.224	0.000	5.371
CHELPG
AIM
ESP

	x	y	z
x	5.786	0.045	0.000
y	0.045	13.695	0.000
z	0.000	0.000	11.026

<r²>	212.159
(<r²>)^1/2	14.566

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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