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	hartrees
Energy at 0K	-345.616362
Energy at 298.15K
HF Energy	-345.616362
Nuclear repulsion energy	319.955165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3110	7.17
2	A'	3198	3103	11.15
3	A'	3188	3094	12.27
4	A'	3177	3083	1.13
5	A'	3167	3074	3.46
6	A'	2896	2810	109.57
7	A'	1760	1707	284.90
8	A'	1641	1593	32.44
9	A'	1623	1575	14.24
10	A'	1508	1464	1.21
11	A'	1472	1428	12.67
12	A'	1406	1364	6.76
13	A'	1362	1322	5.74
14	A'	1323	1284	15.45
15	A'	1221	1185	60.28
16	A'	1180	1145	20.79
17	A'	1174	1139	2.11
18	A'	1096	1064	4.94
19	A'	1040	1009	2.48
20	A'	1008	978	0.43
21	A'	835	811	31.66
22	A'	657	638	23.69
23	A'	625	606	0.42
24	A'	441	428	0.23
25	A'	221	214	8.05
26	A"	1033	1003	1.07
27	A"	1012	982	0.07
28	A"	995	965	0.00
29	A"	940	912	1.32
30	A"	858	833	0.00
31	A"	763	740	35.64
32	A"	708	687	39.98
33	A"	473	459	7.47
34	A"	419	407	0.11
35	A"	240	233	7.44
36	A"	120	117	4.82

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.048	-0.362
C3	-0.759	-1.725
C4	0.574	-2.161
C5	1.620	-1.233
C6	1.332	0.133
C7	-0.284	2.030
O8	-1.397	2.522
H9	0.621	2.683
H10	-2.076	-0.001
H11	-1.569	-2.455
H12	0.795	-3.229
H13	2.655	-1.575
H14	2.141	0.866

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4061	2.4222	2.7957	2.4280	1.4031	1.4827	2.3961	2.1975	2.1546	3.4123	3.8865	3.4169	2.1611
C2	1.4061		1.3930	2.4222	2.8069	2.4310	2.5115	2.9053	3.4728	1.0897	2.1566	3.4084	3.8971	3.4179
C3	2.4222	1.3930		1.4028	2.4299	2.7978	3.7852	4.2947	4.6191	2.1694	1.0904	2.1632	3.4180	3.8895
C4	2.7957	2.4222	1.4028		1.3985	2.4166	4.2783	5.0809	4.8443	3.4189	2.1634	1.0907	2.1623	3.4089
C5	2.4280	2.8069	2.4299	1.3985		1.3970	3.7786	4.8171	4.0416	3.8964	3.4156	2.1596	1.0902	2.1630
C6	1.4031	2.4310	2.7978	2.4166	1.3970		2.4918	3.6262	2.6465	3.4106	3.8881	3.4053	2.1615	1.0917
C7	1.4827	2.5115	3.7852	4.2783	3.7786	2.4918		1.2163	1.1163	2.7086	4.6656	5.3691	4.6521	2.6907
O8	2.3961	2.9053	4.2947	5.0809	4.8171	3.6262	1.2163		2.0245	2.6129	4.9799	6.1548	5.7626	3.9065
H9	2.1975	3.4728	4.6191	4.8443	4.0416	2.6465	1.1163	2.0245		3.8052	5.5854	5.9146	4.7191	2.3689
H10	2.1546	1.0897	2.1694	3.4189	3.8964	3.4106	2.7086	2.6129	3.8052		2.5056	4.3205	4.9866	4.3058
H11	3.4123	2.1566	1.0904	2.1634	3.4156	3.8881	4.6656	4.9799	5.5854	2.5056		2.4883	4.3155	4.9799
H12	3.8865	3.4084	2.1632	1.0907	2.1596	3.4053	5.3691	6.1548	5.9146	4.3205	2.4883		2.4890	4.3107
H13	3.4169	3.8971	3.4180	2.1623	1.0902	2.1615	4.6521	5.7626	4.7191	4.9866	4.3155	2.4890		2.4948
H14	2.1611	3.4179	3.8895	3.4089	2.1630	1.0917	2.6907	3.9065	2.3689	4.3058	4.9799	4.3107	2.4948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.844	C1	C2	H10	118.829
C1	C6	C5	120.255	C1	C6	H14	119.527
C1	C7	O8	124.905	C1	C7	H9	114.722
C2	C1	C6	119.853	C2	C1	C7	120.752
C2	C3	C4	120.074	C2	C3	H11	120.051
C3	C2	H10	121.327	C3	C4	C5	120.324
C3	C4	H12	119.823	C4	C3	H11	119.875
C4	C5	C6	119.650	C4	C5	H13	120.151
C5	C4	H12	119.853	C5	C6	H14	120.218
C6	C1	C7	119.394	C6	C5	H13	120.199
O8	C7	H9	120.373

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	C	1.694
2	C	0.616
3	C	0.619
4	C	0.461
5	C	0.530
6	C	0.443
7	C	0.825
8	O	-0.566
9	H	-0.537
10	H	-0.924
11	H	-0.749
12	H	-0.729
13	H	-0.751
14	H	-0.931

	x	y	z	Total
	2.353	-2.628	0.000	3.527
CHELPG
AIM
ESP

	x	y	z
x	14.412	-1.259	0.000
y	-1.259	17.217	0.000
z	0.000	0.000	7.466

<r²>	264.106
(<r²>)^1/2	16.251

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)