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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	-148.753363
Energy at 298.15K	-148.755681
Nuclear repulsion energy	59.459762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3438	43.33
2	A'	2394	2286	98.41
3	A'	1635	1561	40.39
4	A'	1115	1064	6.78
5	A'	604	577	162.38
6	A'	507	484	77.98
7	A"	3699	3531	64.14
8	A"	1197	1143	0.22
9	A"	434	414	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.036	1.376	0.000
N3	0.103	-1.116	0.000
H4	-0.232	-1.564	0.840
H5	-0.232	-1.564	-0.840

	C1	N2	N3	H4	H5
C1		1.1581	1.3388	1.9837	1.9837
N2	1.1581		2.4963	3.0635	3.0635
N3	1.3388	2.4963		1.0085	1.0085
H4	1.9837	3.0635	1.0085		1.6795
H5	1.9837	3.0635	1.0085	1.6795

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-148.751985
Energy at 298.15K
HF Energy	-148.751985
Nuclear repulsion energy	59.622660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3676	3509	70.52
2	A₁	2393	2285	125.59
3	A₁	1620	1547	49.22
4	A₁	1150	1098	10.40
5	B₁	554	529	1.18
6	B₁	429i	409i	256.72
7	B₂	3796	3624	97.05
8	B₂	1135	1084	3.03
9	B₂	429	409	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.378
N3	0.000	-1.105
H4	0.863	-1.613
H5	-0.863	-1.613

	C1	N2	N3	H4	H5
C1		1.1597	1.3233	2.0249	2.0249
N2	1.1597		2.4830	3.1135	3.1135
N3	1.3233	2.4830		1.0016	1.0016
H4	2.0249	3.1135	1.0016		1.7257
H5	2.0249	3.1135	1.0016	1.7257

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.631		C1	N3	H5	114.631
N2	C1	N3	177.406		H4	N3	H5	112.741

Number	Element	Mulliken
1	C	0.340
2	N	-0.319
3	N	-0.637
4	H	0.308
5	H	0.308

	x	y	z	Total
	-0.936	-4.412	0.000	4.510
CHELPG
AIM
ESP

	x	y	z
x	2.019	-0.012	0.000
y	-0.012	4.850	0.000
z	0.000	0.000	2.388

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)