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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	-93.930133
Energy at 298.15K	-93.931418
HF Energy	-93.930133
Nuclear repulsion energy	28.204703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3214	1.35
2	A'	2992	2866	43.46
3	A'	1875	1796	35.06
4	A'	1000	957	136.94
5	A'	854	818	108.22
6	A"	890	853	3.80

Atom	x (Å)	y (Å)
C1	0.112	0.637
N2	0.112	-0.586
H3	-0.687	1.400
H4	-0.766	-1.119

	C1	N2	H3	H4
C1		1.2236	1.1043	1.9631
N2	1.2236		2.1410	1.0268
H3	1.1043	2.1410		2.5201
H4	1.9631	1.0268	2.5201

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B1B95/aug-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	-93.937983
Energy at 298.15K	-93.939321
HF Energy	-93.937983
Nuclear repulsion energy	28.138666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3327	10.23
2	A'	3049	2921	21.62
3	A'	1827	1750	33.90
4	A'	1176	1127	12.27
5	A'	898	860	216.25
6	A"	968	927	107.10

Atom	x (Å)	y (Å)
C1	-0.000	0.648
N2	-0.000	-0.585
H3	0.905	1.277
H4	-0.899	-1.071

	C1	N2	H3	H4
C1		1.2327	1.1027	1.9398
N2	1.2327		2.0704	1.0217
H3	1.1027	2.0704		2.9613
H4	1.9398	1.0217	2.9613

Number	Element	Mulliken
1	C	0.259
2	N	-0.078
3	H	-0.158
4	H	-0.023

	x	y	z	Total
	-2.150	0.364	0.000	2.180
CHELPG
AIM
ESP

	x	y	z
x	3.043	0.121	0.000
y	0.121	4.555	0.000
z	0.000	0.000	2.358

<r²>	16.884
(<r²>)^1/2	4.109