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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	-93.067723
Energy at 298.15K	-93.069040
HF Energy	-92.863166
Nuclear repulsion energy	27.751236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3042	10.57
2	A'	2955	2840	67.34
3	A'	1762	1693	9.18
4	A'	1041	1001	126.15
5	A'	928	892	171.08
6	A"	947	910	9.58

Atom	x (Å)	y (Å)
C1	0.108	0.653
N2	0.108	-0.594
H3	-0.664	1.438
H4	-0.736	-1.198

	C1	N2	H3	H4
C1		1.2462	1.1014	2.0340
N2	1.2462		2.1734	1.0382
H3	1.1014	2.1734		2.6371
H4	2.0340	1.0382	2.6371

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: QCISD/3-21G*

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	-93.074336
Energy at 298.15K	-93.075701
HF Energy	-92.868104
Nuclear repulsion energy	27.631034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3185	0.93
2	A'	3026	2908	37.65
3	A'	1684	1619	10.39
4	A'	1237	1188	27.03
5	A'	979	941	223.73
6	A"	1020	981	105.96

Atom	x (Å)	y (Å)
C1	-0.001	0.666
N2	-0.001	-0.596
H3	0.901	1.292
H4	-0.895	-1.112

	C1	N2	H3	H4
C1		1.2622	1.0980	1.9900
N2	1.2622		2.0929	1.0321
H3	1.0980	2.0929		3.0010
H4	1.9900	1.0321	3.0010