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	hartrees
Energy at 0K	-186.667489
Energy at 298.15K
HF Energy	-186.667489
Nuclear repulsion energy	91.395736

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'	3130	3130	4.79	95.11	0.60	0.75
2	A'	2997	2997	18.68	123.88	0.10	0.17
3	A'	2200	2200	20.02	231.89	0.23	0.38
4	A'	1636	1636	17.17	62.30	0.22	0.35
5	A'	1443	1443	9.51	23.10	0.41	0.58
6	A'	1172	1172	9.98	2.56	0.69	0.82
7	A'	943	943	5.33	3.23	0.00	0.00
8	A'	603	603	3.27	6.02	0.17	0.30
9	A'	243	243	5.24	9.14	0.44	0.61
10	A"	1046	1046	21.12	0.67	0.75	0.86
11	A"	751	751	1.01	1.49	0.75	0.86
12	A"	347	347	6.20	0.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.112	-1.577
N2	-0.593	-0.495
C3	0.000	0.709
N4	0.384	1.827
H5	-0.428	-2.534
H6	1.217	-1.588

	C1	N2	C3	N4	H5	H6
C1		1.2908	2.2887	3.4144	1.0997	1.1052
N2	1.2908		1.3422	2.5189	2.0461	2.1139
C3	2.2887	1.3422		1.1817	3.2720	2.5997
N4	3.4144	2.5189	1.1817		4.4364	3.5149
H5	1.0997	2.0461	3.2720	4.4364		1.8982
H6	1.1052	2.1139	2.5997	3.5149	1.8982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.731	N2	C1	H5	117.506
N2	C1	H6	123.656	N2	C3	N4	172.769
H5	C1	H6	118.838

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

using model chemistry: PBEPBE/daug-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	0.479
2	N	0.555
3	C	0.882
4	N	-0.570
5	H	-0.703
6	H	-0.642

	x	y	z	Total
	0.452	-4.372	0.000	4.396
CHELPG
AIM
ESP

	x	y	z
x	4.867	0.355	0.000
y	0.355	9.705	0.000
z	0.000	0.000	3.827

<r²>	72.012
(<r²>)^1/2	8.486

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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