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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	-93.664415
Energy at 298.15K	-93.665719
HF Energy	-93.391397
Nuclear repulsion energy	28.447691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3212	3.78
2	A'	3067	2878	164.58
3	A'	2322	2180	287.70
4	A'	1083	1017	119.90
5	A'	831	780	210.16
6	A"	974	914	7.92

Atom	x (Å)	y (Å)
C1	0.110	0.628
N2	0.110	-0.581
H3	-0.662	1.412
H4	-0.767	-1.114

	C1	N2	H3	H4
C1		1.2091	1.1006	1.9501
N2	1.2091		2.1376	1.0261
H3	1.1006	2.1376		2.5281
H4	1.9501	1.0261	2.5281

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP3/6-31G*

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	-93.673246
Energy at 298.15K	-93.674588
HF Energy	-93.397483
Nuclear repulsion energy	28.400099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3327	24.75
2	A'	3107	2916	126.70
3	A'	2371	2226	376.57
4	A'	1241	1165	12.23
5	A'	883	829	365.08
6	A"	1005	943	172.13

Atom	x (Å)	y (Å)
C1	-0.001	0.641
N2	-0.001	-0.576
H3	0.900	1.271
H4	-0.885	-1.086

	C1	N2	H3	H4
C1		1.2171	1.0988	1.9399
N2	1.2171		2.0544	1.0202
H3	1.0988	2.0544		2.9556
H4	1.9399	1.0202	2.9556