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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	-148.354656
Energy at 298.15K	-148.356949
Nuclear repulsion energy	59.007063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3381	41.86
2	A'	2447	2297	77.37
3	A'	1703	1598	52.00
4	A'	1105	1037	5.23
5	A'	685	643	280.76
6	A'	469	440	22.45
7	A"	3699	3472	52.34
8	A"	1247	1171	0.07
9	A"	400	375	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.223	0.000
N2	-0.038	1.385	0.000
N3	0.111	-1.130	0.000
H4	-0.257	-1.562	0.839
H5	-0.257	-1.562	-0.839

	C1	N2	N3	H4	H5
C1		1.1628	1.3576	1.9894	1.9894
N2	1.1628		2.5197	3.0726	3.0726
N3	1.3576	2.5197		1.0130	1.0130
H4	1.9894	3.0726	1.0130		1.6779
H5	1.9894	3.0726	1.0130	1.6779

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: MP3/6-31G*

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	-148.352348
Energy at 298.15K
HF Energy	-147.904934
Nuclear repulsion energy	59.223131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3699	3471	85.07
2	A₁	2447	2296	121.65
3	A₁	1672	1569	64.63
4	A₁	1153	1082	12.78
5	B₁	506	475	0.92
6	B₁	504i	473i	376.63
7	B₂	3816	3582	99.05
8	B₂	1169	1097	5.12
9	B₂	402	378

	C1	N2	N3	H4	H5
C1		1.1647	1.3370	2.0393	2.0393
N2	1.1647		2.5017	3.1329	3.1329
N3	1.3370	2.5017		1.0053	1.0053
H4	2.0393	3.1329	1.0053		1.7342
H5	2.0393	3.1329	1.0053	1.7342

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	113.312		C1	N3	H5	113.312
N2	C1	N3	177.162		H4	N3	H5	111.827

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	120.402		C1	N3	H5	120.402
N2	C1	N3	180.000		H4	N3	H5	119.196

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)