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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	-26.409691
Energy at 298.15K	-26.411977
Nuclear repulsion energy	30.945553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3378	37.81
2	A'	2232	2119	67.25
3	A'	1673	1588	51.26
4	A'	1042	989	5.64
5	A'	749	711	258.08
6	A'	453	430	20.69
7	A"	3669	3484	49.95
8	A"	1227	1165	0.64
9	A"	391	371	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.217	0.000
N2	-0.008	1.418	0.000
N3	0.098	-1.157	0.000
H4	-0.315	-1.563	0.843
H5	-0.315	-1.563	-0.843

	C1	N2	N3	H4	H5
C1		1.2009	1.3771	1.9939	1.9939
N2	1.2009		2.5767	3.1123	3.1123
N3	1.3771	2.5767		1.0224	1.0224
H4	1.9939	3.1123	1.0224		1.6855
H5	1.9939	3.1123	1.0224	1.6855

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP2/CEP-31G*

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	-26.406131
Energy at 298.15K
HF Energy	-25.977703
Nuclear repulsion energy	31.037138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3659	3474	90.21
2	A₁	2272	2157	120.40
3	A₁	1630	1548	58.03
4	A₁	1090	1035	15.57
5	B₁	483	459	1.68
6	B₁	570i	541i	366.10
7	B₂	3796	3604	108.07
8	B₂	1117	1061	3.99
9	B₂	390	370	0.57

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.419
N3	0.000	-1.136
H4	0.878	-1.644
H5	-0.878	-1.644

	C1	N2	N3	H4	H5
C1		1.2016	1.3541	2.0585	2.0585
N2	1.2016		2.5557	3.1869	3.1869
N3	1.3541	2.5557		1.0141	1.0141
H4	2.0585	3.1869	1.0141		1.7554
H5	2.0585	3.1869	1.0141	1.7554

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	111.534		C1	N3	H5	111.534
N2	C1	N3	176.293		H4	N3	H5	111.028

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.059		C1	N3	H5	120.059
N2	C1	N3	180.000		H4	N3	H5	119.882

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)