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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Cs	¹A^'
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-147.926153
Energy at 298.15K	-147.928609
Nuclear repulsion energy	59.820857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3412	50.41
2	A'	2598	2359	125.55
3	A'	1757	1595	40.66
4	A'	1148	1042	5.16
5	A'	750	681	221.32
6	A'	539	489	34.21
7	A"	3858	3503	72.39
8	A"	1320	1199	0.00
9	A"	464	421	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.226	0.000
N2	-0.080	1.362	0.000
N3	0.143	-1.114	0.000
H4	-0.221	-1.545	0.830
H5	-0.221	-1.545	-0.830

	C1	N2	N3	H4	H5
C1		1.1390	1.3472	1.9677	1.9677
N2	1.1390		2.4857	3.0260	3.0260
N3	1.3472	2.4857		1.0034	1.0034
H4	1.9677	3.0260	1.0034		1.6601
H5	1.9677	3.0260	1.0034	1.6601

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: HF/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-147.923449
Energy at 298.15K
HF Energy	-147.923449
Nuclear repulsion energy	60.023019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3832	3480	86.86
2	A₁	2583	2345	171.76
3	A₁	1723	1564	51.17
4	A₁	1196	1086	12.33
5	B₁	592	538	4.20
6	B₁	535i	486i	303.98
7	B₂	3972	3607	128.21
8	B₂	1229	1116	2.51
9	B₂	455	414	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.225
N2	0.000	1.366
N3	0.000	-1.102
H4	0.862	-1.601
H5	-0.862	-1.601

	C1	N2	N3	H4	H5
C1		1.1412	1.3267	2.0192	2.0192
N2	1.1412		2.4679	3.0898	3.0898
N3	1.3267	2.4679		0.9960	0.9960
H4	2.0192	3.0898	0.9960		1.7236
H5	2.0192	3.0898	0.9960	1.7236

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	112.862		C1	N3	H5	112.862
N2	C1	N3	177.927		H4	N3	H5	111.635

Number	Element	Mulliken
1	C	0.110
2	N	-0.199
3	N	-0.214
4	H	0.152
5	H	0.152

	x	y	z	Total
	-1.003	-4.397	0.000	4.510
CHELPG
AIM
ESP

	x	y	z
x	1.712	-0.067	0.000
y	-0.067	4.364	0.000
z	0.000	0.000	2.103

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: HF/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)