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	hartrees
Energy at 0K	-190.800426
Energy at 298.15K	-190.803151
Nuclear repulsion energy	31.093757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3764	77.20
2	A	3580	3544	300.36
3	A	2902	2873	72.90
4	A	2831	2803	72.02
5	A	1749	1732	90.01
6	A	1609	1593	75.91
7	A	1479	1464	18.00
8	A	1230	1218	6.62
9	A	1161	1149	6.85
10	A	519	514	79.68
11	A	364	361	110.49
12	A	179	178	31.17
13	A	167	166	0.03
14	A	75	75	37.88
15	A	26	26	132.09

Atom	x (Å)	y (Å)	z (Å)
H1	1.056	-0.383	-0.009
O2	1.849	0.189	-0.020
O3	-0.895	-0.673	-0.005
H4	2.591	-0.414	0.131
C5	-1.354	0.450	0.007
H6	-0.699	1.349	0.027
H7	-2.455	0.625	-0.001

	H1	O2	O3	H4	C5	H6	H7
H1		0.9780	1.9724	1.5420	2.5499	2.4653	3.6522
O2	0.9780		2.8768	0.9676	3.2146	2.8001	4.3262
O3	1.9724	2.8768		3.4985	1.2128	2.0316	2.0288
H4	1.5420	0.9676	3.4985		4.0408	3.7338	5.1534
C5	2.5499	3.2146	1.2128	4.0408		1.1133	1.1142
H6	2.4653	2.8001	2.0316	3.7338	1.1133		1.8998
H7	3.6522	4.3262	2.0288	5.1534	1.1142	1.8998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.845	H1	O3	C5	103.789
O2	H1	O3	152.703	O3	C5	H6	121.657
O3	C5	H7	121.287	H6	C5	H7	117.056

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)

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

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	H	0.000
2	O	0.000
3	O	-0.463
4	H	0.000
5	C	0.353
6	H	0.055
7	H	0.055

	x	y	z	Total
	-1.478	0.389	0.276	1.553
CHELPG
AIM
ESP

	x	y	z
x	2.824	-0.229	0.008
y	-0.229	3.270	0.031
z	0.008	0.031	1.851

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OH2CO (water formaldehyde dimer)

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

States and conformations

All results from a given calculation for H₂OH₂CO (water formaldehyde dimer)