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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	-93.882673
Energy at 298.15K	-93.883940
HF Energy	-93.882673
Nuclear repulsion energy	28.101381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3147	9.85
2	A'	2884	2852	57.38
3	A'	1807	1787	22.48
4	A'	954	944	149.78
5	A'	842	832	91.35
6	A"	869	859	3.37

Atom	x (Å)	y (Å)
C1	0.111	0.640
N2	0.111	-0.586
H3	-0.684	1.410
H4	-0.761	-1.145

	C1	N2	H3	H4
C1		1.2262	1.1067	1.9864
N2	1.2262		2.1487	1.0355
H3	1.1067	2.1487		2.5562
H4	1.9864	1.0355	2.5562

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-93.889979
Energy at 298.15K	-93.891305
HF Energy	-93.889979
Nuclear repulsion energy	28.033995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3292	3.44
2	A'	2938	2905	26.37
3	A'	1753	1733	23.80
4	A'	1148	1136	12.55
5	A'	883	873	202.00
6	A"	945	934	98.68

Atom	x (Å)	y (Å)
C1	-0.001	0.651
N2	-0.001	-0.586
H3	0.910	1.277
H4	-0.900	-1.084

	C1	N2	H3	H4
C1		1.2369	1.1045	1.9548
N2	1.2369		2.0730	1.0286
H3	1.1045	2.0730		2.9749
H4	1.9548	1.0286	2.9749

Number	Element	Mulliken
1	C	-0.262
2	N	-0.228
3	H	0.343
4	H	0.147

	x	y	z	Total
	-2.066	0.231	0.000	2.079
CHELPG
AIM
ESP

	x	y	z
x	3.367	0.182	0.000
y	0.182	4.939	0.000
z	0.000	0.000	2.537

<r²>	17.070
(<r²>)^1/2	4.132