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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	-148.007214
Energy at 298.15K	-148.009377
Nuclear repulsion energy	59.478798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3438	48.10
2	A'	2341	2303	105.89
3	A'	1600	1574	65.15
4	A'	1129	1111	7.07
5	A'	535	527	17.54
6	A'	404	398	291.47
7	A"	3589	3531	69.89
8	A"	1145	1126	2.85
9	A"	414	407	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.215	0.000
N2	-0.017	1.378	0.000
N3	0.069	-1.107	0.000
H4	-0.184	-1.592	0.858
H5	-0.184	-1.592	-0.858

	C1	N2	N3	H4	H5
C1		1.1630	1.3234	2.0083	2.0083
N2	1.1630		2.4860	3.0954	3.0954
N3	1.3234	2.4860		1.0176	1.0176
H4	2.0083	3.0954	1.0176		1.7160
H5	2.0083	3.0954	1.0176	1.7160

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: LSDA/6-311G*

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	-148.006856
Energy at 298.15K
HF Energy	-148.006856
Nuclear repulsion energy	59.539401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3533	3475	63.46
2	A₁	2342	2304	118.25
3	A₁	1584	1558	69.33
4	A₁	1146	1127	7.00
5	B₁	538	529	0.72
6	B₁	294i	289i	330.70
7	B₂	3638	3579	89.66
8	B₂	1109	1091	6.52
9	B₂	410	403	0.59

	C1	N2	N3	H4	H5
C1		1.1640	1.3162	2.0316	2.0316
N2	1.1640		2.4802	3.1233	3.1233
N3	1.3162	2.4802		1.0144	1.0144
H4	2.0316	3.1233	1.0144		1.7431
H5	2.0316	3.1233	1.0144	1.7431

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	117.569		C1	N3	H5	117.569
N2	C1	N3	177.823		H4	N3	H5	114.942

Number	Element	Mulliken
1	C	0.273
2	N	-0.266
3	N	-0.786
4	H	0.390
5	H	0.390

	x	y	z	Total
	-0.864	-4.760	0.000	4.838
CHELPG
AIM
ESP

	x	y	z
x	1.849	-0.001	0.000
y	-0.001	5.044	0.000
z	0.000	0.000	2.245

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: LSDA/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)