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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	-93.700736
Energy at 298.15K	-93.702043
HF Energy	-93.404253
Nuclear repulsion energy	27.842131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3207	4.63
2	A'	3013	2890	53.78
3	A'	1822	1748	20.71
4	A'	1063	1020	134.36
5	A'	888	852	87.61
6	A"	908	871	3.41

Atom	x (Å)	y (Å)
C1	0.115	0.644
N2	0.115	-0.601
H3	-0.685	1.416
H4	-0.806	-1.075

	C1	N2	H3	H4
C1		1.2443	1.1119	1.9496
N2	1.2443		2.1696	1.0355
H3	1.1119	2.1696		2.4939
H4	1.9496	1.0355	2.4939

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: QCISD/cc-pVDZ

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	-93.708582
Energy at 298.15K	-93.709935
HF Energy	-93.409240
Nuclear repulsion energy	27.770074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3458	3317	4.49
2	A'	3062	2938	32.26
3	A'	1781	1708	23.95
4	A'	1229	1180	9.63
5	A'	931	893	199.31
6	A"	991	951	98.83

Atom	x (Å)	y (Å)
C1	0.001	0.657
N2	0.001	-0.598
H3	0.919	1.280
H4	-0.931	-1.037

	C1	N2	H3	H4
C1		1.2542	1.1099	1.9331
N2	1.2542		2.0900	1.0304
H3	1.1099	2.0900		2.9651
H4	1.9331	1.0304	2.9651