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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	-93.392963
Energy at 298.15K	-93.394340
HF Energy	-93.392963
Nuclear repulsion energy	28.231842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3191	2.51
2	A'	3250	2894	33.00
3	A'	1666	1484	0.67
4	A'	1266	1127	116.68
5	A'	1013	902	45.27
6	A"	1063	947	8.55

Atom	x (Å)	y (Å)
C1	0.113	0.637
N2	0.113	-0.597
H3	-0.669	1.387
H4	-0.803	-1.028

	C1	N2	H3	H4
C1		1.2338	1.0835	1.8999
N2	1.2338		2.1325	1.0121
H3	1.0835	2.1325		2.4186
H4	1.8999	1.0121	2.4186

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: ROHF/6-31G*

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	-93.398748
Energy at 298.15K	-93.400139
HF Energy	-93.398748
Nuclear repulsion energy	28.279002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3275	3.76
2	A'	3294	2933	20.16
3	A'	1705	1518	10.90
4	A'	1332	1186	19.27
5	A'	1033	920	169.67
6	A"	1100	979	98.80

Atom	x (Å)	y (Å)
C1	0.004	0.642
N2	0.004	-0.591
H3	0.867	1.293
H4	-0.913	-1.010

	C1	N2	H3	H4
C1		1.2335	1.0811	1.8900
N2	1.2335		2.0724	1.0079
H3	1.0811	2.0724		2.9110
H4	1.8900	1.0079	2.9110

Number	Element	Mulliken
1	C	0.040
2	N	-0.569
3	H	0.178
4	H	0.351

	x	y	z	Total
	-2.254	1.025	0.000	2.476
CHELPG
AIM
ESP

<r²>	16.621
(<r²>)^1/2	4.077

Number	Element	Mulliken
1	C	0.012
2	N	-0.568
3	H	0.195
4	H	0.361