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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	-168.560735
Energy at 298.15K
HF Energy	-168.560735
Nuclear repulsion energy	60.880805

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	3538	3397	263.07	23.19	0.24	0.39
2	Σ	2378	2283	390.06	29.53	0.13	0.23
3	Σ	1342	1289	127.83	18.98	0.29	0.45
4	Π	586	563	0.22	0.60	0.75	0.86
4	Π	586	563	0.22	0.60	0.75	0.86
5	Π	277	266	88.50	4.33	0.75	0.86
5	Π	277	266	88.50	4.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.173
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.173
H4	0.000	0.000	-2.231

	O1	N2	C3	H4
O1		1.1898	2.3456	3.4041
N2	1.1898		1.1559	2.2143
C3	2.3456	1.1559		1.0584
H4	3.4041	2.2143	1.0584

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

using model chemistry: B1B95/6-311G**

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	-168.560737
Energy at 298.15K	-168.561372
HF Energy	-168.560737
Nuclear repulsion energy	60.877435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3398	262.83
2	A'	2379	2284	390.02
3	A'	1343	1289	127.76
4	A'	587	563	0.21
5	A'	276	265	88.51
6	A"	583	560	2.79

Atom	x (Å)	y (Å)
O1	-0.007	-1.173
N2	0.000	0.017
C3	0.007	1.173
H4	0.012	2.231

	O1	N2	C3	H4
O1		1.1898	2.3458	3.4042
N2	1.1898		1.1560	2.2144
C3	2.3458	1.1560		1.0585
H4	3.4042	2.2144	1.0585

Number	Element	Mulliken
1	O	-0.352
2	N	0.098
3	C	0.045
4	H	0.209

	x	y	z	Total
	0.000	0.000	-3.104	3.104
CHELPG
AIM
ESP

<r²>	34.027
(<r²>)^1/2	5.833

Number	Element	Mulliken
1	O	-0.352
2	N	0.098
3	C	0.045
4	H	0.209