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	hartrees
Energy at 0K	-302.874162
Energy at 298.15K
HF Energy	-302.874162
Nuclear repulsion energy	158.444507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2915	2915	82.18	132.03	0.28	0.43
2	A₁	1851	1851	24.58	49.74	0.17	0.29
3	A₁	1381	1381	0.50	3.69	0.44	0.61
4	A₁	1091	1091	90.68	2.22	0.09	0.16
5	A₁	517	517	0.17	11.49	0.22	0.36
6	A₁	268	268	12.64	0.73	0.21	0.35
7	A₂	973	973	0.00	0.31	0.75	0.86
8	A₂	180	180	0.00	0.37	0.75	0.86
9	B₁	980	980	0.19	2.18	0.75	0.86
10	B₁	130	130	4.89	0.09	0.75	0.86
11	B₂	2896	2896	2.62	0.48	0.75	0.86
12	B₂	1773	1773	646.80	2.21	0.75	0.86
13	B₂	1328	1328	4.47	4.19	0.75	0.86
14	B₂	993	993	637.47	3.06	0.75	0.86
15	B₂	686	686	43.26	0.23	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.397
C2	1.185	-0.323
C3	-1.185	-0.323
O4	2.248	0.221
O5	-2.248	0.221
H6	1.027	-1.422
H7	-1.027	-1.422

	O1	C2	C3	O4	O5	H6	H7
O1		1.3869	1.3869	2.2547	2.2547	2.0892	2.0892
C2	1.3869		2.3703	1.1941	3.4759	1.1105	2.4700
C3	1.3869	2.3703		3.4759	1.1941	2.4700	1.1105
O4	2.2547	1.1941	3.4759		4.4957	2.0476	3.6640
O5	2.2547	3.4759	1.1941	4.4957		3.6640	2.0476
H6	2.0892	1.1105	2.4700	2.0476	3.6640		2.0536
H7	2.0892	2.4700	1.1105	3.6640	2.0476	2.0536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.572	O1	C2	H6	113.093
O1	C3	O5	121.572	C2	O1	C3	117.413
O4	C2	H6	125.335

All results from a given calculation for CHOOCHO (diformyl ether)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.489
2	C	0.674
3	C	0.674
4	O	-0.551
5	O	-0.551
6	H	0.122
7	H	0.122

	x	y	z	Total
	0.000	0.000	-3.161	3.161
CHELPG
AIM
ESP

<r²>	126.335
(<r²>)^1/2	11.240