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	hartrees
Energy at 0K	-316.947558
Energy at 298.15K
HF Energy	-316.599392
Nuclear repulsion energy	210.864835

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'	3532	3397	127.37	408.12	0.29	0.45
2	A'	2260	2174	7.18	279.67	0.09	0.16
3	A'	2130	2048	530.71	9.00	0.21	0.35
4	A'	1325	1274	3.84	49.66	0.19	0.32
5	A'	865	832	450.61	13.42	0.38	0.55
6	A'	652	628	1.82	20.62	0.06	0.11
7	A'	589	567	8.74	3.96	0.59	0.74
8	A'	576	554	0.67	0.83	0.50	0.67
9	A'	433	416	26.48	1.72	0.26	0.41
10	A'	172	166	7.28	0.29	0.67	0.80
11	A'	132	127	9.09	7.79	0.72	0.84
12	A"	2257	2170	15.64	193.62	0.75	0.86
13	A"	1222	1175	1.67	10.43	0.75	0.86
14	A"	729	701	78.73	0.85	0.75	0.86
15	A"	621	597	3.04	0.42	0.75	0.86
16	A"	398	383	6.56	2.54	0.75	0.86
17	A"	376	362	0.24	0.18	0.75	0.86
18	A"	130	125	0.02	9.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.059	0.000
C2	-0.010	1.288	0.000
N3	0.147	2.490	0.000
C4	-0.010	-0.765	1.247
C5	-0.010	-0.765	-1.247
N6	-0.010	-1.341	2.268
N7	-0.010	-1.341	-2.268
H8	-0.641	3.139	0.000

	C1	C2	N3	C4	C5	N6	N7	H8
C1		1.3472	2.5539	1.4327	1.4327	2.6049	2.6049	3.2598
C2	1.3472		1.2121	2.4018	2.4018	3.4718	3.4718	1.9555
N3	2.5539	1.2121		3.4889	3.4889	4.4544	4.4544	1.0209
C4	1.4327	2.4018	3.4889		2.4939	1.1722	3.5617	4.1463
C5	1.4327	2.4018	3.4889	2.4939		3.5617	1.1722	4.1463
N6	2.6049	3.4718	4.4544	1.1722	3.5617		4.5357	5.0606
N7	2.6049	3.4718	4.4544	3.5617	1.1722	4.5357		5.0606
H8	3.2598	1.9555	1.0209	4.1463	4.1463	5.0606	5.0606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	172.544	C1	C4	N6	179.929
C1	C5	N7	179.929	C2	C1	C4	119.503
C2	C1	C5	119.503	C2	N3	H8	122.031
C4	C1	C5	120.994

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for HN=C=C(CN)2 (Dicyanoketenimine)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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