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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	²A^'
1	2	yes	CS trans	²A^'

	hartrees
Energy at 0K	-93.938851
Energy at 298.15K	-93.940148
HF Energy	-93.938851
Nuclear repulsion energy	28.132702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	3181	5.24
2	A'	3002	2876	50.01
3	A'	1879	1801	27.51
4	A'	1021	978	147.06
5	A'	876	839	91.75
6	A"	908	870	3.17

Atom	x (Å)	y (Å)
C1	0.113	0.636
N2	0.113	-0.591
H3	-0.675	1.415
H4	-0.789	-1.094

	C1	N2	H3	H4
C1		1.2264	1.1078	1.9508
N2	1.2264		2.1546	1.0327
H3	1.1078	2.1546		2.5116
H4	1.9508	1.0327	2.5116

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	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	-93.946131
Energy at 298.15K	-93.947473
HF Energy	-93.946131
Nuclear repulsion energy	28.064053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3443	3300	6.46
2	A'	3045	2918	27.72
3	A'	1834	1757	27.31
4	A'	1202	1152	9.21
5	A'	907	869	214.90
6	A"	976	935	110.03

Atom	x (Å)	y (Å)
C1	0.000	0.649
N2	0.000	-0.588
H3	0.913	1.274
H4	-0.915	-1.053

	C1	N2	H3	H4
C1		1.2361	1.1067	1.9323
N2	1.2361		2.0732	1.0271
H3	1.1067	2.0732		2.9594
H4	1.9323	1.0271	2.9594

Number	Element	Mulliken
1	C	-0.049
2	N	-0.145
3	H	0.076
4	H	0.118

	x	y	z	Total
	-2.111	0.386	0.000	2.146
CHELPG
AIM
ESP

	x	y	z
x	2.078	0.061	0.000
y	0.061	3.802	0.000
z	0.000	0.000	1.335

<r²>	16.654
(<r²>)^1/2	4.081