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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	-148.738678
Energy at 298.15K	-148.740991
Nuclear repulsion energy	59.190710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3410	36.82
2	A'	2389	2296	95.20
3	A'	1604	1542	35.41
4	A'	1107	1064	6.44
5	A'	648	622	192.41
6	A'	492	473	30.04
7	A"	3643	3502	57.43
8	A"	1199	1152	0.01
9	A"	413	397	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.217	0.000
N2	-0.031	1.381	0.000
N3	0.108	-1.123	0.000
H4	-0.271	-1.555	0.838
H5	-0.271	-1.555	-0.838

	C1	N2	N3	H4	H5
C1		1.1641	1.3448	1.9792	1.9792
N2	1.1641		2.5080	3.0628	3.0628
N3	1.3448	2.5080		1.0163	1.0163
H4	1.9792	3.0628	1.0163		1.6761
H5	1.9792	3.0628	1.0163	1.6761

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: B1B95/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	-148.733778
Energy at 298.15K
HF Energy	-148.733778
Nuclear repulsion energy	59.427151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3643	3502	70.57
2	A₁	2401	2308	129.62
3	A₁	1576	1515	46.15
4	A₁	1153	1108	9.67
5	B₁	532	511	0.15
6	B₁	473i	455i	257.69
7	B₂	3774	3628	105.33
8	B₂	1120	1077	2.19
9	B₂	408	392	0.23

Atom	y (Å)	z (Å)
C1	0.000	0.218
N2	0.000	1.382
N3	0.000	-1.108
H4	0.869	-1.616
H5	-0.869	-1.616

	C1	N2	N3	H4	H5
C1		1.1643	1.3258	2.0299	2.0299
N2	1.1643		2.4901	3.1221	3.1221
N3	1.3258	2.4901		1.0072	1.0072
H4	2.0299	3.1221	1.0072		1.7388
H5	2.0299	3.1221	1.0072	1.7388

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	113.176		C1	N3	H5	113.176
N2	C1	N3	176.895		H4	N3	H5	111.105

Number	Element	Mulliken
1	C	0.004
2	N	-0.153
3	N	-0.135
4	H	0.142
5	H	0.142

	x	y	z	Total
	-1.071	-4.271	0.000	4.404
CHELPG
AIM
ESP

	x	y	z
x	1.775	0.025	0.000
y	0.025	4.744	0.000
z	0.000	0.000	2.184

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: B1B95/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)