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	hartrees
Energy at 0K	-186.653143
Energy at 298.15K
HF Energy	-186.653143
Nuclear repulsion energy	91.320344

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'	3124	3105	6.23	100.42	0.59	0.74
2	A'	2993	2975	16.33	111.80	0.13	0.24
3	A'	2213	2200	13.98	156.20	0.31	0.47
4	A'	1642	1632	19.77	43.73	0.26	0.41
5	A'	1431	1422	6.44	23.49	0.48	0.65
6	A'	1167	1160	9.68	3.79	0.74	0.85
7	A'	948	942	4.82	2.20	0.06	0.12
8	A'	598	595	2.89	3.44	0.26	0.42
9	A'	241	240	4.29	8.78	0.51	0.68
10	A"	1021	1015	17.90	0.14	0.75	0.86
11	A"	752	748	0.78	5.49	0.75	0.86
12	A"	350	348	5.51	0.77	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.113	-1.574
N2	-0.596	-0.496
C3	0.000	0.709
N4	0.386	1.827
H5	-0.427	-2.537
H6	1.222	-1.589

	C1	N2	C3	N4	H5	H6
C1		1.2909	2.2861	3.4123	1.1040	1.1097
N2	1.2909		1.3439	2.5216	2.0488	2.1221
C3	2.2861	1.3439		1.1828	3.2742	2.6030
N4	3.4123	2.5216	1.1828		4.4394	3.5172
H5	1.1040	2.0488	3.2742	4.4394		1.9026
H6	1.1097	2.1221	2.6030	3.5172	1.9026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.358	N2	C1	H5	117.412
N2	C1	H6	124.077	N2	C3	N4	172.708
H5	C1	H6	118.511

All results from a given calculation for H₂CNCN (cyanamide, methylene)

using model chemistry: PBEPBEultrafine/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	0.081
2	N	-0.124
3	C	0.044
4	N	-0.131
5	H	0.068
6	H	0.062

	x	y	z	Total
	0.426	-4.038	0.000	4.060
CHELPG
AIM
ESP

	x	y	z
x	3.622	0.295	0.000
y	0.295	8.547	0.000
z	0.000	0.000	2.285

<r²>	71.593
(<r²>)^1/2	8.461

All results from a given calculation for H2CNCN (cyanamide, methylene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for H₂CNCN (cyanamide, methylene)