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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	-168.507886
Energy at 298.15K
HF Energy	-168.507886
Nuclear repulsion energy	60.439214

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	3534	3365	306.56	26.81	0.22	0.36
2	Σ	2388	2274	422.12	54.27	0.14	0.24
3	Σ	1322	1259	177.79	17.45	0.24	0.39
4	Π	589	561	0.24	1.75	0.75	0.86
4	Π	589	561	0.24	1.75	0.75	0.86
5	Π	423	403	102.28	7.08	0.75	0.86
5	Π	423	403	102.28	7.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.184
N2	0.000	0.000	-0.022
C3	0.000	0.000	-1.178
H4	0.000	0.000	-2.243

	O1	N2	C3	H4
O1		1.2058	2.3620	3.4267
N2	1.2058		1.1562	2.2209
C3	2.3620	1.1562		1.0647
H4	3.4267	2.2209	1.0647

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

using model chemistry: M06-2X/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	-168.507891
Energy at 298.15K	-168.508690
HF Energy	-168.507891
Nuclear repulsion energy	60.444967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3358	311.76
2	A'	2389	2275	428.38
3	A'	1327	1263	174.74
4	A'	594	566	0.12
5	A'	430	409	101.95
6	A"	581	554	7.36

Atom	x (Å)	y (Å)
O1	-0.002	-1.183
N2	0.000	0.022
C3	0.002	1.178
H4	0.003	2.243

	O1	N2	C3	H4
O1		1.2056	2.3618	3.4263
N2	1.2056		1.1562	2.2207
C3	2.3618	1.1562		1.0645
H4	3.4263	2.2207	1.0645

Number	Element	Mulliken
1	O	-0.222
2	N	0.055
3	C	-0.133
4	H	0.300

	x	y	z	Total
	0.000	0.000	-3.637	3.637
CHELPG
AIM
ESP

<r²>	34.556
(<r²>)^1/2	5.878

Number	Element	Mulliken
1	O	-0.222
2	N	0.055
3	C	-0.133
4	H	0.300