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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	-93.698545
Energy at 298.15K	-93.699836
HF Energy	-93.402383
Nuclear repulsion energy	28.476724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3283	13.30
2	A'	3117	2904	157.39
3	A'	2303	2146	387.02
4	A'	1077	1003	103.64
5	A'	797	743	225.24
6	A"	954	889	5.71

Atom	x (Å)	y (Å)
C1	0.110	0.624
N2	0.110	-0.578
H3	-0.665	1.397
H4	-0.765	-1.097

	C1	N2	H3	H4
C1		1.2024	1.0946	1.9308
N2	1.2024		2.1221	1.0172
H3	1.0946	2.1221		2.4962
H4	1.9308	1.0172	2.4962

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP3=FULL/6-31+G**

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	-93.708203
Energy at 298.15K	-93.709543
HF Energy	-93.408843
Nuclear repulsion energy	28.432067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3388	44.01
2	A'	3168	2952	103.52
3	A'	2329	2169	439.51
4	A'	1229	1145	15.75
5	A'	871	811	379.93
6	A"	999	931	186.62

Atom	x (Å)	y (Å)
C1	-0.001	0.635
N2	-0.001	-0.572
H3	0.894	1.260
H4	-0.884	-1.068

	C1	N2	H3	H4
C1		1.2077	1.0910	1.9193
N2	1.2077		2.0392	1.0135
H3	1.0910	2.0392		2.9299
H4	1.9193	1.0135	2.9299