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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	-93.552396
Energy at 298.15K	-93.553708
HF Energy	-93.346579
Nuclear repulsion energy	27.608317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3165	8.41
2	A'	2991	2882	67.28
3	A'	1764	1700	16.91
4	A'	1039	1001	120.02
5	A'	921	888	176.72
6	A"	927	893	14.03

Atom	x (Å)	y (Å)
C1	0.108	0.658
N2	0.108	-0.598
H3	-0.673	1.439
H4	-0.727	-1.206

	C1	N2	H3	H4
C1		1.2561	1.1040	2.0431
N2	1.2561		2.1810	1.0330
H3	1.1040	2.1810		2.6456
H4	2.0431	1.0330	2.6456

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: QCISD/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	-93.560251
Energy at 298.15K	-93.561611
HF Energy	-93.352427
Nuclear repulsion energy	27.524189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3301	0.02
2	A'	3069	2957	37.50
3	A'	1704	1642	19.22
4	A'	1234	1189	24.40
5	A'	967	932	231.86
6	A"	1013	976	120.87

Atom	x (Å)	y (Å)
C1	-0.002	0.671
N2	-0.002	-0.599
H3	0.901	1.299
H4	-0.881	-1.129

	C1	N2	H3	H4
C1		1.2695	1.0999	2.0032
N2	1.2695		2.1014	1.0271
H3	1.0999	2.1014		3.0119
H4	2.0032	1.0271	3.0119