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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	-93.434359
Energy at 298.15K	-93.435734
HF Energy	-93.434359
Nuclear repulsion energy	28.425935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3260	6.73
2	A'	3186	2901	24.92
3	A'	1724	1570	9.78
4	A'	1232	1121	119.40
5	A'	983	895	45.33
6	A"	1052	958	3.62

Atom	x (Å)	y (Å)
C1	0.112	0.631
N2	0.112	-0.591
H3	-0.667	1.383
H4	-0.794	-1.033

	C1	N2	H3	H4
C1		1.2223	1.0830	1.8956
N2	1.2223		2.1222	1.0089
H3	1.0830	2.1222		2.4195
H4	1.8956	1.0089	2.4195

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HF/aug-cc-pVTZ

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	-93.439909
Energy at 298.15K	-93.441297
HF Energy	-93.439909
Nuclear repulsion energy	28.443057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3670	3341	15.75
2	A'	3225	2936	15.43
3	A'	1750	1594	27.46
4	A'	1294	1178	16.41
5	A'	1011	920	176.84
6	A"	1082	985	95.89

Atom	x (Å)	y (Å)
C1	0.004	0.637
N2	0.004	-0.586
H3	0.858	1.300
H4	-0.904	-1.017

	C1	N2	H3	H4
C1		1.2235	1.0809	1.8870
N2	1.2235		2.0704	1.0048
H3	1.0809	2.0704		2.9106
H4	1.8870	1.0048	2.9106

Number	Element	Mulliken
1	C	-0.353
2	N	-0.360
3	H	0.492
4	H	0.221

	x	y	z	Total
	-2.163	0.965	0.000	2.368
CHELPG
AIM
ESP

	x	y	z
x	2.720	0.021	0.000
y	0.021	4.087	0.000
z	0.000	0.000	2.325

<r²>	16.648
(<r²>)^1/2	4.080