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	hartrees
Energy at 0K	-313.185005
Energy at 298.15K
HF Energy	-313.185005
Nuclear repulsion energy	206.272285

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'	3444	3444	18.14	368.53	0.33	0.49
2	A'	2331	2331	4.95	123.95	0.11	0.20
3	A'	2145	2145	150.84	7.61	0.17	0.29
4	A'	1317	1317	0.50	30.89	0.22	0.36
5	A'	1008	1008	345.27	24.29	0.65	0.79
6	A'	653	653	0.23	9.14	0.09	0.17
7	A'	592	592	5.48	5.98	0.70	0.82
8	A'	583	583	0.24	0.17	0.65	0.79
9	A'	390	390	11.87	1.77	0.35	0.52
10	A'	173	173	5.15	0.35	0.66	0.80
11	A'	130	130	4.17	6.05	0.73	0.84
12	A"	2316	2316	13.92	110.76	0.75	0.86
13	A"	1193	1193	0.40	5.48	0.75	0.86
14	A"	764	764	67.27	7.14	0.75	0.86
15	A"	605	605	0.06	0.16	0.75	0.86
16	A"	385	385	5.79	2.36	0.75	0.86
17	A"	369	369	1.18	1.40	0.75	0.86
18	A"	126	126	0.01	8.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.027	-0.042	0.000
C2	-0.027	1.317	0.000
N3	0.235	2.549	0.000
C4	-0.027	-0.774	1.263
C5	-0.027	-0.774	-1.263
N6	-0.027	-1.386	2.301
N7	-0.027	-1.386	-2.301
H8	-0.629	3.191	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3583	2.6042	1.4596	1.4596	2.6644	2.6644	3.2884
C2	1.3583		1.2602	2.4423	2.4423	3.5490	3.5490	1.9689
N3	2.6042	1.2602		3.5647	3.5647	4.5657	4.5657	1.0761
C4	1.4596	2.4423	3.5647		2.5251	1.2049	3.6153	4.2046
C5	1.4596	2.4423	3.5647	2.5251		3.6153	1.2049	4.2046
N6	2.6644	3.5490	4.5657	1.2049	3.6153		4.6013	5.1577
N7	2.6644	3.5490	4.5657	3.6153	1.2049	4.6013		5.1577
H8	3.2884	1.9689	1.0761	4.2046	4.2046	5.1577	5.1577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	168.023	C1	C4	N6	179.612
C1	C5	N7	179.612	C2	C1	C4	120.117
C2	C1	C5	120.117	C2	N3	H8	114.633
C4	C1	C5	119.766

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

using model chemistry: TPSSh/STO-3G

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	-0.041
2	C	0.174
3	N	-0.219
4	C	0.075
5	C	0.075
6	N	-0.150
7	N	-0.150
8	H	0.236

	x	y	z	Total
	-1.379	4.150	0.000	4.374
CHELPG
AIM
ESP

	x	y	z
x	1.507	-0.123	0.000
y	-0.123	9.095	0.000
z	0.000	0.000	5.925

<r²>	217.979
(<r²>)^1/2	14.764

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

using model chemistry: TPSSh/STO-3G

States and conformations

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