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	hartrees
Energy at 0K	-186.948207
Energy at 298.15K
HF Energy	-186.948207
Nuclear repulsion energy	92.427207

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'	3182	3182	5.78	88.77	0.58	0.73
2	A'	3063	3063	18.33	106.09	0.11	0.19
3	A'	2270	2270	27.84	204.03	0.26	0.42
4	A'	1684	1684	25.22	56.32	0.22	0.36
5	A'	1507	1507	14.15	29.29	0.38	0.55
6	A'	1225	1225	10.95	3.01	0.73	0.84
7	A'	952	952	5.73	1.84	0.02	0.04
8	A'	627	627	4.23	4.09	0.19	0.31
9	A'	249	249	5.58	8.87	0.47	0.64
10	A"	1093	1093	18.53	0.60	0.75	0.86
11	A"	778	778	1.21	2.65	0.75	0.86
12	A"	367	367	7.41	0.29	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.100	-1.559
N2	-0.594	-0.488
C3	0.000	0.709
N4	0.401	1.799
H5	-0.432	-2.505
H6	1.189	-1.573

	C1	N2	C3	N4	H5	H6
C1		1.2756	2.2703	3.3710	1.0851	1.0900
N2	1.2756		1.3371	2.4942	2.0227	2.0878
C3	2.2703	1.3371		1.1608	3.2429	2.5740
N4	3.3710	2.4942	1.1608		4.3832	3.4630
H5	1.0851	2.0227	3.2429	4.3832		1.8701
H6	1.0900	2.0878	2.5740	3.4630	1.8701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	120.657	N2	C1	H5	117.700
N2	C1	H6	123.717	N2	C3	N4	173.811
H5	C1	H6	118.584

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

using model chemistry: TPSSh/cc-pVQZ

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	-0.153
2	N	-0.235
3	C	0.163
4	N	-0.202
5	H	0.248
6	H	0.178

	x	y	z	Total
	0.434	-4.463	0.000	4.484
CHELPG
AIM
ESP

	x	y	z
x	4.323	0.338	0.000
y	0.338	8.904	0.000
z	0.000	0.000	3.305

<r²>	70.515
(<r²>)^1/2	8.397

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

using model chemistry: TPSSh/cc-pVQZ

States and conformations

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