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	hartrees
Energy at 0K	-345.166856
Energy at 298.15K
HF Energy	-345.166856
Nuclear repulsion energy	319.677523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3136	3104	11.57	274.27	0.11	0.19
2	A'	3130	3098	11.45	41.42	0.25	0.40
3	A'	3121	3089	9.97	90.05	0.74	0.85
4	A'	3110	3078	0.62	76.38	0.70	0.82
5	A'	3097	3065	4.58	47.75	0.40	0.57
6	A'	2782	2753	137.01	121.61	0.31	0.47
7	A'	1738	1720	202.53	74.96	0.33	0.50
8	A'	1596	1579	26.24	71.94	0.51	0.68
9	A'	1581	1565	11.54	9.79	0.50	0.67
10	A'	1472	1456	1.10	0.81	0.29	0.44
11	A'	1440	1425	13.13	1.30	0.23	0.37
12	A'	1382	1368	5.83	3.98	0.67	0.80
13	A'	1357	1343	6.23	0.56	0.73	0.85
14	A'	1284	1271	14.52	1.42	0.48	0.65
15	A'	1198	1185	54.49	19.75	0.26	0.42
16	A'	1150	1138	10.22	5.46	0.33	0.50
17	A'	1147	1135	12.26	10.27	0.50	0.66
18	A'	1069	1058	5.81	1.00	0.20	0.34
19	A'	1018	1008	1.86	13.33	0.09	0.17
20	A'	985	975	0.22	21.29	0.08	0.15
21	A'	819	811	27.34	11.08	0.12	0.22
22	A'	641	634	18.18	3.02	0.36	0.53
23	A'	603	597	0.49	4.86	0.75	0.86
24	A'	428	423	0.22	6.65	0.33	0.50
25	A'	208	206	6.84	0.43	0.50	0.66
26	A"	1004	994	0.39	5.16	0.75	0.86
27	A"	965	955	0.04	0.15	0.75	0.86
28	A"	937	927	0.15	0.04	0.75	0.86
29	A"	906	896	1.00	0.89	0.75	0.86
30	A"	843	834	0.03	4.64	0.75	0.86
31	A"	744	737	33.39	1.49	0.75	0.86
32	A"	687	680	18.80	0.16	0.75	0.86
33	A"	451	447	3.42	0.49	0.75	0.86
34	A"	401	397	0.10	0.01	0.75	0.86
35	A"	234	232	4.87	0.84	0.75	0.86
36	A"	121	120	2.85	2.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.043	-0.368
C3	-0.745	-1.730
C4	0.593	-2.155
C5	1.635	-1.219
C6	1.337	0.146
C7	-0.306	2.027
O8	-1.430	2.501
H9	0.605	2.686
H10	-2.073	-0.001
H11	-1.552	-2.468
H12	0.823	-3.225
H13	2.675	-1.556
H14	2.140	0.892

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4070	2.4239	2.7957	2.4284	1.4047	1.4821	2.3980	2.1948	2.1517	3.4171	3.8892	3.4207	2.1626
C2	1.4070		1.3939	2.4227	2.8093	2.4347	2.5055	2.8955	3.4704	1.0933	2.1605	3.4117	3.9024	3.4225
C3	2.4239	1.3939		1.4040	2.4340	2.8028	3.7822	4.2864	4.6180	2.1794	1.0933	2.1662	3.4242	3.8980
C4	2.7957	2.4227	1.4040		1.4008	2.4190	4.2778	5.0773	4.8419	3.4270	2.1674	1.0936	2.1664	3.4174
C5	2.4284	2.8093	2.4340	1.4008		1.3974	3.7820	4.8204	4.0391	3.9022	3.4225	2.1635	1.0931	2.1705
C6	1.4047	2.4347	2.8028	2.4190	1.3974		2.4975	3.6339	2.6437	3.4129	3.8961	3.4098	2.1647	1.0954
C7	1.4821	2.5055	3.7822	4.2778	3.7820	2.4975		1.2200	1.1248	2.6895	4.6639	5.3713	4.6606	2.6963
O8	2.3980	2.8955	4.2864	5.0773	4.8204	3.6339	1.2200		2.0433	2.5839	4.9706	6.1533	5.7716	3.9158
H9	2.1948	3.4704	4.6180	4.8419	4.0391	2.6437	1.1248	2.0433		3.7937	5.5872	5.9150	4.7204	2.3614
H10	2.1517	1.0933	2.1794	3.4270	3.9022	3.4129	2.6895	2.5839	3.7937		2.5206	4.3327	4.9953	4.3058
H11	3.4171	2.1605	1.0933	2.1674	3.4225	3.8961	4.6639	4.9706	5.5872	2.5206		2.4925	4.3238	4.9914
H12	3.8892	3.4117	2.1662	1.0936	2.1635	3.4098	5.3713	6.1533	5.9150	4.3327	2.4925		2.4927	4.3219
H13	3.4207	3.9024	3.4242	2.1664	1.0931	2.1647	4.6606	5.7716	4.7204	4.9953	4.3238	2.4927		2.5056
H14	2.1626	3.4225	3.8980	3.4174	2.1705	1.0954	2.6963	3.9158	2.3614	4.3058	4.9914	4.3219	2.5056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.856	C1	C2	H10	118.224
C1	C6	C5	120.137	C1	C6	H14	119.255
C1	C7	O8	124.821	C1	C7	H9	113.983
C2	C1	C6	119.977	C2	C1	C7	120.253
C2	C3	C4	119.968	C2	C3	H11	120.116
C3	C2	H10	121.920	C3	C4	C5	120.411
C3	C4	H12	119.787	C4	C3	H11	119.916
C4	C5	C6	119.651	C4	C5	H13	120.113
C5	C4	H12	119.801	C5	C6	H14	120.608
C6	C1	C7	119.770	C6	C5	H13	120.236
O8	C7	H9	121.196

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBE/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.240
2	C	-0.186
3	C	-0.100
4	C	-0.112
5	C	-0.099
6	C	-0.204
7	C	0.053
8	O	-0.242
9	H	0.071
10	H	0.129
11	H	0.113
12	H	0.113
13	H	0.112
14	H	0.110

	x	y	z	Total
	2.041	-2.400	0.000	3.150
CHELPG
AIM
ESP

	x	y	z
x	13.076	-1.162	0.000
y	-1.162	15.955	0.000
z	0.000	0.000	4.823

<r²>	263.025
(<r²>)^1/2	16.218

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)