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	hartrees
Energy at 0K	-185.820831
Energy at 298.15K
HF Energy	-185.820831
Nuclear repulsion energy	91.551014

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'	3204	3092	12.33	88.86	0.54	0.70
2	A'	3080	2972	15.27	86.87	0.16	0.27
3	A'	2271	2191	16.29	128.05	0.32	0.49
4	A'	1678	1619	26.50	25.55	0.26	0.42
5	A'	1546	1491	11.33	34.35	0.44	0.61
6	A'	1229	1186	4.84	5.26	0.74	0.85
7	A'	916	884	4.09	1.79	0.05	0.09
8	A'	613	591	3.70	3.11	0.44	0.61
9	A'	261	252	6.88	9.00	0.53	0.69
10	A"	1106	1067	29.43	0.05	0.75	0.86
11	A"	796	768	0.80	9.96	0.75	0.86
12	A"	406	392	6.21	1.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.101	-1.593
N2	-0.564	-0.494
C3	0.000	0.724
N4	0.372	1.836
H5	-0.451	-2.527
H6	1.191	-1.654

	C1	N2	C3	N4	H5	H6
C1		1.2841	2.3193	3.4393	1.0853	1.0916
N2	1.2841		1.3429	2.5111	2.0359	2.1033
C3	2.3193	1.3429		1.1721	3.2826	2.6595
N4	3.4393	2.5111	1.1721		4.4400	3.5843
H5	1.0853	2.0359	3.2826	4.4400		1.8601
H6	1.0916	2.1033	2.6595	3.5843	1.8601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	123.969	N2	C1	H5	118.222
N2	C1	H6	124.386	N2	C3	N4	173.656
H5	C1	H6	117.391

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.096
2	N	-0.494
3	C	0.555
4	N	-0.414
5	H	0.235
6	H	0.215

	x	y	z	Total
	0.729	-4.064	0.000	4.129
CHELPG
AIM
ESP

	x	y	z
x	2.930	0.250	0.000
y	0.250	7.838	0.000
z	0.000	0.000	1.611

<r²>	72.161
(<r²>)^1/2	8.495

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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