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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	-168.587375
Energy at 298.15K
HF Energy	-168.587375
Nuclear repulsion energy	60.065082

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	3527	3395	264.11	34.94	0.22	0.36
2	Σ	2325	2238	386.59	37.17	0.10	0.18
3	Σ	1290	1241	118.71	22.59	0.24	0.39
4	Π	558	538	1.83	0.70	0.75	0.86
4	Π	558	538	1.83	0.70	0.75	0.86
5	Π	144	138	109.19	10.62	0.75	0.86
5	Π	144	138	109.19	10.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.191
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.188
H4	0.000	0.000	-2.251

	O1	N2	C3	H4
O1		1.2118	2.3783	3.4415
N2	1.2118		1.1665	2.2297
C3	2.3783	1.1665		1.0631
H4	3.4415	2.2297	1.0631

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

using model chemistry: TPSSh/6-31+G**

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	-168.587376
Energy at 298.15K
HF Energy	-168.587376
Nuclear repulsion energy	60.059282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3397	263.58
2	A'	2325	2238	385.91
3	A'	1289	1241	118.94
4	A'	559	538	1.88
5	A'	151	146	109.08
6	A"	557	536	0.13

Atom	x (Å)	y (Å)
O1	-0.002	-1.191
N2	0.000	0.021
C3	0.002	1.188
H4	0.003	2.251

	O1	N2	C3	H4
O1		1.2120	2.3786	3.4417
N2	1.2120		1.1665	2.2297
C3	2.3786	1.1665		1.0632
H4	3.4417	2.2297	1.0632

Number	Element	Mulliken
1	O	-0.181
2	N	-0.003
3	C	-0.114
4	H	0.297

	x	y	z	Total
	0.000	0.000	-3.261	3.261
CHELPG
AIM
ESP

<r²>	34.818
(<r²>)^1/2	5.901

Number	Element	Mulliken
1	O	-0.181
2	N	-0.003
3	C	-0.114
4	H	0.297