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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	-168.134130
Energy at 298.15K
HF Energy	-167.641547
Nuclear repulsion energy	60.046553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3521	3336	259.24
2	Σ	2326	2203	356.50
3	Σ	1294	1226	131.22
4	X_pi	568	538	0.55
4	X_pi	568	538	0.55
5	X_pi	148i	140i	80.09
5	X_pi	148i	140i	80.09

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.189
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.189
H4	0.000	0.000	-2.263

	O1	N2	C3	H4
O1		1.2064	2.3781	3.4520
N2	1.2064		1.1717	2.2456
C3	2.3781	1.1717		1.0739
H4	3.4520	2.2456	1.0739

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

using model chemistry: CCSD/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	-168.134180
Energy at 298.15K	-168.134704
HF Energy	-167.640049
Nuclear repulsion energy	60.050173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3319	230.77
2	A'	2312	2190	373.07
3	A'	1302	1233	119.14
4	A'	567	538	1.70
5	A'	213	202	119.70
6	A"	567	537	0.61

Atom	x (Å)	y (Å)
O1	-0.762	-0.911
N2	0.000	0.022
C3	0.802	0.881
H4	1.284	1.842

	O1	N2	C3	H4
O1		1.2045	2.3781	3.4300
N2	1.2045		1.1749	2.2274
C3	2.3781	1.1749		1.0754
H4	3.4300	2.2274	1.0754