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	hartrees
Energy at 0K	-317.225279
Energy at 298.15K
HF Energy	-317.225279
Nuclear repulsion energy	211.158078

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'	3462	3367	83.37	524.72	0.31	0.48
2	A'	2322	2258	7.52	207.44	0.11	0.20
3	A'	2144	2085	482.50	7.46	0.30	0.47
4	A'	1327	1290	6.85	38.97	0.21	0.35
5	A'	884	859	412.13	9.57	0.71	0.83
6	A'	656	638	2.20	15.61	0.10	0.17
7	A'	596	579	8.42	5.21	0.69	0.82
8	A'	583	567	0.66	0.26	0.47	0.64
9	A'	431	419	25.98	1.40	0.33	0.50
10	A'	173	168	5.57	0.28	0.69	0.82
11	A'	133	129	7.20	8.63	0.73	0.84
12	A"	2311	2248	23.44	168.81	0.75	0.86
13	A"	1220	1186	2.62	6.25	0.75	0.86
14	A"	728	708	78.46	2.16	0.75	0.86
15	A"	621	604	2.60	0.50	0.75	0.86
16	A"	412	401	7.72	4.46	0.75	0.86
17	A"	385	374	0.16	0.29	0.75	0.86
18	A"	129	126	0.00	10.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.060	0.000
C2	-0.010	1.288	0.000
N3	0.146	2.489	0.000
C4	-0.010	-0.764	1.245
C5	-0.010	-0.764	-1.245
N6	-0.010	-1.339	2.262
N7	-0.010	-1.339	-2.262
H8	-0.664	3.121	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3478	2.5538	1.4308	1.4308	2.5992	2.5992	3.2477
C2	1.3478		1.2113	2.4003	2.4003	3.4672	3.4672	1.9466
N3	2.5538	1.2113		3.4869	3.4869	4.4499	4.4499	1.0277
C4	1.4308	2.4003	3.4869		2.4910	1.1684	3.5547	4.1322
C5	1.4308	2.4003	3.4869	2.4910		3.5547	1.1684	4.1322
N6	2.5992	3.4672	4.4499	1.1684	3.5547		4.5246	5.0443
N7	2.5992	3.4672	4.4499	3.5547	1.1684	4.5246		5.0443
H8	3.2477	1.9466	1.0277	4.1322	4.1322	5.0443	5.0443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.603	C1	C4	N6	179.971
C1	C5	N7	179.971	C2	C1	C4	119.482
C2	C1	C5	119.482	C2	N3	H8	120.560
C4	C1	C5	121.035

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

using model chemistry: TPSSh/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	-0.069
2	C	0.222
3	N	-0.136
4	C	0.036
5	C	0.036
6	N	-0.130
7	N	-0.130
8	H	0.170

	x	y	z	Total
	-1.320	5.105	0.000	5.273
CHELPG
AIM
ESP

	x	y	z
x	3.826	-0.073	0.000
y	-0.073	12.000	0.000
z	0.000	0.000	9.216

<r²>	211.584
(<r²>)^1/2	14.546

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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