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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	-168.530312
Energy at 298.15K
HF Energy	-168.530312
Nuclear repulsion energy	60.628688

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	3548	3411	272.76	24.67	0.27	0.42
2	Σ	2388	2296	362.28	26.36	0.14	0.24
3	Σ	1353	1300	116.32	18.63	0.29	0.45
4	Π	586	563	0.23	0.66	0.75	0.86
4	Π	586	563	0.23	0.66	0.75	0.86
5	Π	169	162	86.07	2.29	0.75	0.86
5	Π	169	162	86.07	2.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.177
N2	0.000	0.000	-0.015
C3	0.000	0.000	-1.178
H4	0.000	0.000	-2.245

	O1	N2	C3	H4
O1		1.1918	2.3551	3.4224
N2	1.1918		1.1632	2.2306
C3	2.3551	1.1632		1.0673
H4	3.4224	2.2306	1.0673

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

using model chemistry: B1B95/cc-pVDZ

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	-168.530316
Energy at 298.15K	-168.530811
HF Energy	-168.530316
Nuclear repulsion energy	60.634556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3414	272.38
2	A'	2391	2298	362.51
3	A'	1354	1302	116.34
4	A'	586	563	0.25
5	A'	176	169	86.07
6	A"	586	563	0.28

Atom	x (Å)	y (Å)
O1	-0.018	-1.177
N2	0.000	0.015
C3	0.019	1.178
H4	0.030	2.245

	O1	N2	C3	H4
O1		1.1916	2.3548	3.4223
N2	1.1916		1.1632	2.2307
C3	2.3548	1.1632		1.0675
H4	3.4223	2.2307	1.0675

Number	Element	Mulliken
1	O	-0.292
2	N	0.213
3	C	-0.032
4	H	0.110

	x	y	z	Total
	0.000	0.000	-2.955	2.955
CHELPG
AIM
ESP

<r²>	34.150
(<r²>)^1/2	5.844

Number	Element	Mulliken
1	O	-0.292
2	N	0.214
3	C	-0.033
4	H	0.110