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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-168.644331
Energy at 298.15K
HF Energy	-168.644331
Nuclear repulsion energy	60.525859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3504	3392	249.77	28.00	0.26	0.41
2	Σ	2316	2243	381.72	32.84	0.09	0.16
3	Σ	1291	1250	114.14	20.86	0.27	0.42
4	Π	566	549	2.72	0.27	0.75	0.86
4	Π	566	549	2.72	0.27	0.75	0.86
5	Π	127i	123i	80.96	4.24	0.75	0.86
5	Π	127i	123i	80.96	4.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.019
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.239

	O1	N2	C3	H4
O1		1.1996	2.3598	3.4198
N2	1.1996		1.1602	2.2202
C3	2.3598	1.1602		1.0601
H4	3.4198	2.2202	1.0601

All results from a given calculation for HCNO (fulminic acid)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	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	-168.644355
Energy at 298.15K	-168.644893
HF Energy	-168.644355
Nuclear repulsion energy	60.524649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3373	219.90
2	A'	2302	2229	394.87
3	A'	1297	1255	103.14
4	A'	566	548	3.67
5	A'	222	215	117.98
6	A"	567	549	2.81

Atom	x (Å)	y (Å)
O1	-0.702	-0.947
N2	0.000	0.024
C3	0.743	0.919
H4	1.162	1.894

	O1	N2	C3	H4
O1		1.1979	2.3600	3.3982
N2	1.1979		1.1633	2.2022
C3	2.3600	1.1633		1.0616
H4	3.3982	2.2022	1.0616

Number	Element	Mulliken
1	O	-0.272
2	N	0.289
3	C	-0.174
4	H	0.156

	x	y	z	Total
	0.000	0.000	-2.985	2.985
CHELPG
AIM
ESP

<r²>	34.308
(<r²>)^1/2	5.857

Number	Element	Mulliken
1	O	-0.265
2	N	0.279
3	C	-0.174
4	H	0.160