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	hartrees
Energy at 0K	-317.237658
Energy at 298.15K
HF Energy	-317.237658
Nuclear repulsion energy	211.417792

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'	3401	3391	69.57	568.46	0.31	0.47
2	A'	2244	2237	3.07	250.27	0.11	0.19
3	A'	2079	2072	461.67	8.58	0.32	0.48
4	A'	1278	1274	4.13	41.12	0.19	0.31
5	A'	854	852	432.53	6.92	0.66	0.79
6	A'	636	634	1.58	17.50	0.08	0.15
7	A'	584	582	5.79	3.23	0.65	0.79
8	A'	570	568	0.47	0.57	0.65	0.79
9	A'	422	421	20.19	1.10	0.29	0.45
10	A'	173	172	6.49	0.20	0.66	0.80
11	A'	131	131	8.07	8.52	0.73	0.84
12	A"	2228	2221	21.27	190.40	0.75	0.86
13	A"	1165	1161	0.89	8.51	0.75	0.86
14	A"	711	709	75.04	1.61	0.75	0.86
15	A"	610	608	3.35	0.35	0.75	0.86
16	A"	397	396	6.93	3.04	0.75	0.86
17	A"	373	371	0.29	0.25	0.75	0.86
18	A"	129	128	0.00	9.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.059	0.000
C2	-0.011	1.288	0.000
N3	0.147	2.485	0.000
C4	-0.011	-0.765	1.244
C5	-0.011	-0.765	-1.244
N6	-0.011	-1.339	2.258
N7	-0.011	-1.339	-2.258
H8	-0.628	3.154	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3475	2.5493	1.4305	1.4305	2.5956	2.5956	3.2719
C2	1.3475		1.2073	2.4007	2.4007	3.4645	3.4645	1.9652
N3	2.5493	1.2073		3.4836	3.4836	4.4442	4.4442	1.0241
C4	1.4305	2.4007	3.4836		2.4890	1.1651	3.5493	4.1576
C5	1.4305	2.4007	3.4836	2.4890		3.5493	1.1651	4.1576
N6	2.5956	3.4645	4.4442	1.1651	3.5493		4.5161	5.0664
N7	2.5956	3.4645	4.4442	3.5493	1.1651	4.5161		5.0664
H8	3.2719	1.9652	1.0241	4.1576	4.1576	5.0664	5.0664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.487	C1	C4	N6	180.000
C1	C5	N7	180.000	C2	C1	C4	119.549
C2	C1	C5	119.549	C2	N3	H8	123.244
C4	C1	C5	120.902

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

using model chemistry: BLYP/cc-pVTZ

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	-0.029
2	C	0.132
3	N	-0.079
4	C	-0.069
5	C	-0.069
6	N	-0.041
7	N	-0.041
8	H	0.197

	x	y	z	Total
	-1.226	5.239	0.000	5.380
CHELPG
AIM
ESP

	x	y	z
x	4.846	-0.015	0.000
y	-0.015	13.089	0.000
z	0.000	0.000	10.357

<r²>	211.979
(<r²>)^1/2	14.560

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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