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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	-93.949676
Energy at 298.15K	-93.950970
HF Energy	-93.949676
Nuclear repulsion energy	28.397670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3207	2.51
2	A'	2987	2859	47.29
3	A'	1887	1806	28.81
4	A'	1007	963	143.12
5	A'	862	825	116.13
6	A"	914	875	4.77

Atom	x (Å)	y (Å)
C1	0.110	0.633
N2	0.110	-0.581
H3	-0.679	1.393
H4	-0.756	-1.123

	C1	N2	H3	H4
C1		1.2144	1.0956	1.9585
N2	1.2144		2.1259	1.0220
H3	1.0956	2.1259		2.5169
H4	1.9585	1.0220	2.5169

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B1B95/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	-93.956905
Energy at 298.15K	-93.958249
HF Energy	-93.956905
Nuclear repulsion energy	28.319476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3318	8.32
2	A'	3033	2903	26.68
3	A'	1832	1754	29.18
4	A'	1190	1139	10.55
5	A'	907	868	222.62
6	A"	980	938	109.09

Atom	x (Å)	y (Å)
C1	-0.000	0.644
N2	-0.000	-0.580
H3	0.898	1.269
H4	-0.892	-1.070

	C1	N2	H3	H4
C1		1.2245	1.0942	1.9319
N2	1.2245		2.0557	1.0170
H3	1.0942	2.0557		2.9448
H4	1.9319	1.0170	2.9448

Number	Element	Mulliken
1	C	-0.112
2	N	-0.183
3	H	0.118
4	H	0.177

	x	y	z	Total
	-2.121	0.288	0.000	2.140
CHELPG
AIM
ESP

	x	y	z
x	2.491	0.077	0.000
y	0.077	4.119	0.000
z	0.000	0.000	1.801

<r²>	16.613
(<r²>)^1/2	4.076