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	hartrees
Energy at 0K	-343.241362
Energy at 298.15K
HF Energy	-343.241362
Nuclear repulsion energy	318.676761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3121	13.33
2	A'	3141	3112	10.79
3	A'	3131	3103	3.89
4	A'	3122	3094	0.55
5	A'	3107	3078	3.58
6	A'	2809	2783	148.25
7	A'	1657	1642	105.75
8	A'	1585	1570	25.49
9	A'	1567	1553	23.76
10	A'	1490	1476	0.11
11	A'	1463	1449	18.24
12	A'	1392	1379	1.25
13	A'	1336	1324	6.79
14	A'	1323	1311	9.81
15	A'	1213	1202	39.99
16	A'	1197	1186	1.65
17	A'	1179	1168	46.65
18	A'	1084	1074	7.61
19	A'	1027	1018	4.82
20	A'	1008	999	0.18
21	A'	827	819	26.86
22	A'	656	651	18.36
23	A'	633	627	0.53
24	A'	436	432	0.04
25	A'	212	210	7.57
26	A"	1035	1026	1.83
27	A"	998	989	0.00
28	A"	975	966	0.16
29	A"	920	912	1.70
30	A"	847	839	0.14
31	A"	752	746	32.01
32	A"	705	698	58.40
33	A"	463	458	9.61
34	A"	413	409	0.02
35	A"	252	250	7.36
36	A"	137	136	1.09

Atom	x (Å)	y (Å)
C1	0.000	0.584
C2	-1.018	-0.391
C3	-0.685	-1.748
C4	0.671	-2.135
C5	1.689	-1.164
C6	1.354	0.198
C7	-0.387	2.014
O8	-1.564	2.425
H9	0.493	2.707
H10	-2.054	-0.041
H11	-1.469	-2.510
H12	0.933	-3.196
H13	2.737	-1.473
H14	2.134	0.966

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4098	2.4308	2.8004	2.4304	1.4075	1.4814	2.4153	2.1796	2.1472	3.4246	3.8935	3.4235	2.1682
C2	1.4098		1.3978	2.4278	2.8153	2.4440	2.4864	2.8679	3.4471	1.0936	2.1661	3.4173	3.9080	3.4324
C3	2.4308	1.3978		1.4095	2.4443	2.8183	3.7741	4.2646	4.6085	2.1891	1.0928	2.1711	3.4327	3.9135
C4	2.8004	2.4278	1.4095		1.4068	2.4307	4.2815	5.0776	4.8452	3.4368	2.1719	1.0932	2.1697	3.4290
C5	2.4304	2.8153	2.4443	1.4068		1.4025	3.7958	4.8433	4.0515	3.9080	3.4322	2.1679	1.0927	2.1762
C6	1.4075	2.4440	2.8183	2.4307	1.4025		2.5155	3.6701	2.6526	3.4163	3.9111	3.4199	2.1690	1.0953
C7	1.4814	2.4864	3.7741	4.2815	3.7958	2.5155		1.2465	1.1202	2.6460	4.6512	5.3747	4.6814	2.7303
O8	2.4153	2.8679	4.2646	5.0776	4.8433	3.6701	1.2465		2.0763	2.5135	4.9352	6.1504	5.8039	3.9754
H9	2.1796	3.4471	4.6085	4.8452	4.0515	2.6526	1.1202	2.0763		3.7469	5.5735	5.9195	4.7440	2.3926
H10	2.1472	1.0936	2.1891	3.4368	3.9080	3.4163	2.6460	2.5135	3.7469		2.5376	4.3454	5.0007	4.3079
H11	3.4246	2.1661	1.0928	2.1719	3.4322	3.9111	4.6512	4.9352	5.5735	2.5376		2.4981	4.3315	5.0063
H12	3.8935	3.4173	2.1711	1.0932	2.1679	3.4199	5.3747	6.1504	5.9195	4.3454	2.4981		2.4945	4.3319
H13	3.4235	3.9080	3.4327	2.1697	1.0927	2.1690	4.6814	5.8039	4.7440	5.0007	4.3315	2.4945		2.5122
H14	2.1682	3.4324	3.9135	3.4290	2.1762	1.0953	2.7303	3.9754	2.3926	4.3079	5.0063	4.3319	2.5122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.941	C1	C2	H10	117.564
C1	C6	C5	119.741	C1	C6	H14	119.544
C1	C7	O8	124.374	C1	C7	H9	113.082
C2	C1	C6	120.331	C2	C1	C7	118.608
C2	C3	C4	119.725	C2	C3	H11	120.353
C3	C2	H10	122.495	C3	C4	C5	120.441
C3	C4	H12	119.818	C4	C3	H11	119.921
C4	C5	C6	119.820	C4	C5	H13	119.945
C5	C4	H12	119.741	C5	C6	H14	120.715
C6	C1	C7	121.061	C6	C5	H13	120.234
O8	C7	H9	122.544

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.099
2	C	-0.167
3	C	-0.196
4	C	-0.186
5	C	-0.192
6	C	-0.198
7	C	0.227
8	O	-0.404
9	H	0.162
10	H	0.223
11	H	0.208
12	H	0.209
13	H	0.207
14	H	0.205

	x	y	z	Total
	2.125	-2.192	0.000	3.053
CHELPG
AIM
ESP

	x	y	z
x	12.211	-1.218	0.000
y	-1.218	14.519	0.000
z	0.000	0.000	2.936

<r²>	263.964
(<r²>)^1/2	16.247

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)