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	hartrees
Energy at 0K	-312.984594
Energy at 298.15K
HF Energy	-312.984594
Nuclear repulsion energy	205.155024

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'	3343	3343	7.58	389.67	0.33	0.49
2	A'	2256	2256	7.29	127.69	0.12	0.21
3	A'	2088	2088	121.95	6.97	0.18	0.30
4	A'	1281	1281	0.64	28.47	0.21	0.35
5	A'	1004	1004	314.33	24.05	0.65	0.79
6	A'	640	640	0.28	10.28	0.09	0.17
7	A'	571	571	3.34	3.57	0.70	0.82
8	A'	567	567	1.59	1.74	0.68	0.81
9	A'	371	371	9.33	1.53	0.31	0.47
10	A'	165	165	4.73	0.29	0.64	0.78
11	A'	125	125	3.89	6.37	0.73	0.84
12	A"	2237	2237	15.90	116.12	0.75	0.86
13	A"	1163	1163	0.07	4.86	0.75	0.86
14	A"	738	738	64.44	7.17	0.75	0.86
15	A"	588	588	0.01	0.05	0.75	0.86
16	A"	370	370	5.59	2.11	0.75	0.86
17	A"	352	352	1.15	1.49	0.75	0.86
18	A"	121	121	0.00	8.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.032	-0.042	0.000
C2	-0.032	1.325	0.000
N3	0.257	2.561	0.000
C4	-0.032	-0.776	1.266
C5	-0.032	-0.776	-1.266
N6	-0.032	-1.395	2.312
N7	-0.032	-1.395	-2.312
H8	-0.605	3.213	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3671	2.6184	1.4634	1.4634	2.6784	2.6784	3.3052
C2	1.3671		1.2687	2.4530	2.4530	3.5696	3.5696	1.9731
N3	2.6184	1.2687		3.5801	3.5801	4.5904	4.5904	1.0817
C4	1.4634	2.4530	3.5801		2.5320	1.2151	3.6308	4.2241
C5	1.4634	2.4530	3.5801	2.5320		3.6308	1.2151	4.2241
N6	2.6784	3.5696	4.5904	1.2151	3.6308		4.6233	5.1871
N7	2.6784	3.5696	4.5904	3.6308	1.2151	4.6233		5.1871
H8	3.3052	1.9731	1.0817	4.2241	4.2241	5.1871	5.1871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	166.834	C1	C4	N6	179.477
C1	C5	N7	179.477	C2	C1	C4	120.101
C2	C1	C5	120.101	C2	N3	H8	113.942
C4	C1	C5	119.797

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

using model chemistry: B97D3/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	-0.045
2	C	0.169
3	N	-0.215
4	C	0.077
5	C	0.077
6	N	-0.148
7	N	-0.148
8	H	0.233

	x	y	z	Total
	-1.327	4.103	0.000	4.312
CHELPG
AIM
ESP

	x	y	z
x	1.545	-0.073	0.000
y	-0.073	9.341	0.000
z	0.000	0.000	6.240

<r²>	219.854
(<r²>)^1/2	14.827

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

using model chemistry: B97D3/STO-3G

States and conformations

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