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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	-93.734177
Energy at 298.15K	-93.735470
HF Energy	-93.405397
Nuclear repulsion energy	28.520546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3288	9.71
2	A'	3074	2912	133.25
3	A'	2299	2178	267.89
4	A'	1059	1003	118.46
5	A'	804	761	193.05
6	A"	958	907	5.30

Atom	x (Å)	y (Å)
C1	0.110	0.627
N2	0.110	-0.580
H3	-0.660	1.408
H4	-0.765	-1.107

	C1	N2	H3	H4
C1		1.2069	1.0973	1.9413
N2	1.2069		2.1325	1.0207
H3	1.0973	2.1325		2.5171
H4	1.9413	1.0207	2.5171

All results from a given calculation for HCNH (methyleneazane)

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

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	-93.742197
Energy at 298.15K	-93.743534
HF Energy	-93.410932
Nuclear repulsion energy	28.464206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3577	3388	32.23
2	A'	3106	2942	102.59
3	A'	2320	2197	316.88
4	A'	1215	1151	7.75
5	A'	863	818	340.20
6	A"	994	942	139.20

Atom	x (Å)	y (Å)
C1	-0.001	0.639
N2	-0.001	-0.575
H3	0.894	1.273
H4	-0.881	-1.082

	C1	N2	H3	H4
C1		1.2148	1.0967	1.9335
N2	1.2148		2.0536	1.0154
H3	1.0967	2.0536		2.9492
H4	1.9335	1.0154	2.9492