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

	hartrees
Energy at 0K	-168.576823
Energy at 298.15K
HF Energy	-168.576823
Nuclear repulsion energy	60.914247

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	3536	3383	277.31	25.42	0.19	0.32
2	Σ	2375	2272	425.92	39.70	0.11	0.20
3	Σ	1330	1272	145.78	19.75	0.27	0.42
4	Π	569	544	1.25	0.63	0.75	0.86
4	Π	569	544	1.25	0.63	0.75	0.86
5	Π	288	276	92.20	8.16	0.75	0.86
5	Π	288	276	92.20	8.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.173
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.171
H4	0.000	0.000	-2.230

	O1	N2	C3	H4
O1		1.1912	2.3438	3.4027
N2	1.1912		1.1527	2.2116
C3	2.3438	1.1527		1.0589
H4	3.4027	2.2116	1.0589

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

using model chemistry: B1B95/TZVP

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	-168.576824
Energy at 298.15K	-168.577449
HF Energy	-168.576824
Nuclear repulsion energy	60.912796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3385	277.00
2	A'	2376	2273	425.90
3	A'	1330	1273	145.75
4	A'	569	544	1.22
5	A'	287	275	92.24
6	A"	564	540	6.38

Atom	x (Å)	y (Å)
O1	-0.007	-1.173
N2	0.000	0.018
C3	0.007	1.171
H4	0.012	2.230

	O1	N2	C3	H4
O1		1.1912	2.3439	3.4028
N2	1.1912		1.1527	2.2116
C3	2.3439	1.1527		1.0589
H4	3.4028	2.2116	1.0589

Number	Element	Mulliken
1	O	-0.271
2	N	0.257
3	C	-0.188
4	H	0.201

	x	y	z	Total
	0.000	0.000	-3.248	3.248
CHELPG
AIM
ESP

<r²>	34.113
(<r²>)^1/2	5.841

Number	Element	Mulliken
1	O	-0.271
2	N	0.257
3	C	-0.188
4	H	0.201