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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	-94.003857
Energy at 298.15K	-94.005146
HF Energy	-94.003857
Nuclear repulsion energy	28.322915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3177	2.70
2	A'	2964	2853	47.85
3	A'	1862	1792	30.92
4	A'	1001	963	148.48
5	A'	869	836	108.13
6	A"	904	870	4.86

Atom	x (Å)	y (Å)
C1	0.111	0.635
N2	0.111	-0.583
H3	-0.683	1.394
H4	-0.759	-1.125

	C1	N2	H3	H4
C1		1.2183	1.0978	1.9640
N2	1.2183		2.1303	1.0253
H3	1.0978	2.1303		2.5207
H4	1.9640	1.0253	2.5207

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3LYP/Def2TZVPP

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	-94.011183
Energy at 298.15K	-94.012523
HF Energy	-94.011183
Nuclear repulsion energy	28.246284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3297	6.71
2	A'	3010	2898	24.84
3	A'	1804	1737	29.95
4	A'	1189	1145	13.14
5	A'	911	877	220.19
6	A"	970	934	109.65

Atom	x (Å)	y (Å)
C1	-0.000	0.646
N2	-0.000	-0.582
H3	0.899	1.271
H4	-0.893	-1.075

	C1	N2	H3	H4
C1		1.2281	1.0953	1.9385
N2	1.2281		2.0598	1.0195
H3	1.0953	2.0598		2.9519
H4	1.9385	1.0195	2.9519

Number	Element	Mulliken
1	C	-0.109
2	N	-0.181
3	H	0.123
4	H	0.168

	x	y	z	Total
	-2.151	0.294	0.000	2.171
CHELPG
AIM
ESP

	x	y	z
x	2.649	0.100	0.000
y	0.100	4.399	0.000
z	0.000	0.000	1.947

<r²>	16.823
(<r²>)^1/2	4.102