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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	-148.738349
Energy at 298.15K	-148.740632
Nuclear repulsion energy	59.264132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3406	42.94
2	A'	2400	2276	99.13
3	A'	1672	1586	50.28
4	A'	1121	1063	6.59
5	A'	601	570	240.83
6	A'	494	468	59.41
7	A"	3691	3500	60.51
8	A"	1215	1152	0.56
9	A"	416	394	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.218	0.000
N2	-0.031	1.381	0.000
N3	0.098	-1.120	0.000
H4	-0.233	-1.570	0.842
H5	-0.233	-1.570	-0.842

	C1	N2	N3	H4	H5
C1		1.1634	1.3416	1.9909	1.9909
N2	1.1634		2.5043	3.0762	3.0762
N3	1.3416	2.5043		1.0110	1.0110
H4	1.9909	3.0762	1.0110		1.6849
H5	1.9909	3.0762	1.0110	1.6849

All results from a given calculation for NH₂CN (cyanamide)

using model chemistry: mPW1PW91/6-31G*

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	-148.737007
Energy at 298.15K
HF Energy	-148.737007
Nuclear repulsion energy	59.403906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3664	3475	71.79
2	A₁	2399	2275	126.56
3	A₁	1650	1565	59.64
4	A₁	1157	1097	9.87
5	B₁	534	506	1.29
6	B₁	431i	408i	346.71
7	B₂	3779	3584	95.54
8	B₂	1151	1092	5.42
9	B₂	413	392	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.219
N2	0.000	1.384
N3	0.000	-1.108
H4	0.865	-1.620
H5	-0.865	-1.620

	C1	N2	N3	H4	H5
C1		1.1651	1.3268	2.0319	2.0319
N2	1.1651		2.4919	3.1256	3.1256
N3	1.3268	2.4919		1.0053	1.0053
H4	2.0319	3.1256	1.0053		1.7309
H5	2.0319	3.1256	1.0053	1.7309

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N3	H4	114.881		C1	N3	H5	114.881
N2	C1	N3	177.359		H4	N3	H5	112.876

Number	Element	Mulliken
1	C	0.498
2	N	-0.462
3	N	-0.806
4	H	0.385
5	H	0.385

	x	y	z	Total
	-1.103	-4.421	0.000	4.557
CHELPG
AIM
ESP

	x	y	z
x	1.592	-0.015	0.000
y	-0.015	4.775	0.000
z	0.000	0.000	2.070

All results from a given calculation for NH2CN (cyanamide)

using model chemistry: mPW1PW91/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C2V)

All results from a given calculation for NH₂CN (cyanamide)