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	hartrees
Energy at 0K	-345.484736
Energy at 298.15K
HF Energy	-345.484736
Nuclear repulsion energy	319.558186

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'	3232	3109	12.47	211.25	0.11	0.20
2	A'	3223	3101	18.52	80.00	0.14	0.25
3	A'	3212	3090	18.83	80.42	0.75	0.86
4	A'	3199	3078	2.05	84.97	0.71	0.83
5	A'	3188	3067	5.60	42.49	0.50	0.66
6	A'	2963	2850	122.11	121.81	0.29	0.45
7	A'	1707	1642	159.54	59.24	0.32	0.48
8	A'	1660	1597	40.12	104.74	0.51	0.68
9	A'	1636	1574	34.51	25.86	0.47	0.64
10	A'	1550	1491	0.18	0.85	0.24	0.39
11	A'	1512	1454	17.86	3.34	0.29	0.45
12	A'	1444	1389	5.20	4.87	0.49	0.65
13	A'	1386	1333	7.04	1.96	0.75	0.85
14	A'	1369	1317	12.30	1.43	0.52	0.68
15	A'	1258	1210	55.30	20.03	0.29	0.45
16	A'	1226	1180	10.05	5.46	0.29	0.45
17	A'	1222	1176	16.14	12.36	0.43	0.60
18	A'	1123	1081	4.10	0.63	0.44	0.61
19	A'	1061	1021	2.31	4.08	0.13	0.23
20	A'	1035	996	0.90	32.65	0.12	0.21
21	A'	852	820	26.07	12.73	0.16	0.27
22	A'	670	645	25.98	3.12	0.40	0.57
23	A'	649	624	0.28	5.68	0.75	0.86
24	A'	453	436	0.08	6.81	0.35	0.52
25	A'	223	215	8.67	0.94	0.59	0.74
26	A"	1053	1013	1.41	5.01	0.75	0.86
27	A"	1035	996	0.83	2.82	0.75	0.86
28	A"	1016	978	0.10	0.01	0.75	0.86
29	A"	963	926	1.36	0.73	0.75	0.86
30	A"	888	854	0.06	5.24	0.75	0.86
31	A"	783	753	48.34	1.88	0.75	0.86
32	A"	721	694	28.82	0.24	0.75	0.86
33	A"	480	461	5.94	0.43	0.75	0.86
34	A"	428	412	0.13	0.04	0.75	0.86
35	A"	247	238	8.27	1.65	0.75	0.86
36	A"	130	125	5.06	2.17	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.579
C2	-1.039	-0.371
C3	-0.738	-1.732
C4	0.601	-2.155
C5	1.639	-1.215
C6	1.338	0.150
C7	-0.304	2.020
O8	-1.449	2.501
H9	0.578	2.687
H10	-2.065	-0.017
H11	-1.537	-2.466
H12	0.832	-3.215
H13	2.672	-1.545
H14	2.137	0.888

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4076	2.4258	2.7988	2.4294	1.4054	1.4730	2.4077	2.1863	2.1491	3.4107	3.8843	3.4135	2.1590
C2	1.4076		1.3944	2.4232	2.8079	2.4339	2.5012	2.9010	3.4592	1.0848	2.1535	3.4051	3.8929	3.4162
C3	2.4258	1.3944		1.4037	2.4326	2.8024	3.7772	4.2927	4.6111	2.1682	1.0851	2.1600	3.4154	3.8894
C4	2.7988	2.4232	1.4037		1.4008	2.4200	4.2718	5.0874	4.8422	3.4166	2.1605	1.0855	2.1595	3.4083
C5	2.4294	2.8079	2.4326	1.4008		1.3972	3.7733	4.8317	4.0435	3.8924	3.4139	2.1572	1.0850	2.1604
C6	1.4054	2.4339	2.8024	2.4200	1.3972		2.4890	3.6470	2.6488	3.4073	3.8875	3.4031	2.1570	1.0870
C7	1.4730	2.5012	3.7772	4.2718	3.7733	2.4890		1.2424	1.1059	2.6927	4.6523	5.3573	4.6443	2.6907
O8	2.4077	2.9010	4.2927	5.0874	4.8317	3.6470	1.2424		2.0358	2.5926	4.9677	6.1551	5.7760	3.9325
H9	2.1863	3.4592	4.6111	4.8422	4.0435	2.6488	1.1059	2.0358		3.7813	5.5703	5.9080	4.7223	2.3810
H10	2.1491	1.0848	2.1682	3.4166	3.8924	3.4073	2.6927	2.5926	3.7813		2.5046	4.3152	4.9774	4.2979
H11	3.4107	2.1535	1.0851	2.1605	3.4139	3.8875	4.6523	4.9677	5.5703	2.5046		2.4855	4.3092	4.9745
H12	3.8843	3.4051	2.1600	1.0855	2.1572	3.4031	5.3573	6.1551	5.9080	4.3152	2.4855		2.4849	4.3053
H13	3.4135	3.8929	3.4154	2.1595	1.0850	2.1570	4.6443	5.7760	4.7223	4.9774	4.3092	2.4849		2.4910
H14	2.1590	3.4162	3.8894	3.4083	2.1604	1.0870	2.6907	3.9325	2.3810	4.2979	4.9745	4.3053	2.4910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.940	C1	C2	H10	118.571
C1	C6	C5	120.181	C1	C6	H14	119.500
C1	C7	O8	124.700	C1	C7	H9	115.196
C2	C1	C6	119.822	C2	C1	C7	120.501
C2	C3	C4	120.001	C2	C3	H11	120.067
C3	C2	H10	121.489	C3	C4	C5	120.311
C3	C4	H12	119.854	C4	C3	H11	119.932
C4	C5	C6	119.745	C4	C5	H13	120.097
C5	C4	H12	119.835	C5	C6	H14	120.319
C6	C1	C7	119.677	C6	C5	H13	120.158
O8	C7	H9	120.104

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYP/6-31G

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	0.042
2	C	-0.120
3	C	-0.130
4	C	-0.110
5	C	-0.131
6	C	-0.145
7	C	0.156
8	O	-0.396
9	H	0.111
10	H	0.168
11	H	0.139
12	H	0.138
13	H	0.137
14	H	0.141

	x	y	z	Total
	2.500	-2.683	0.000	3.667
CHELPG
AIM
ESP

	x	y	z
x	12.479	-1.289	0.000
y	-1.289	14.834	0.000
z	0.000	0.000	3.447

<r²>	263.744
(<r²>)^1/2	16.240

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)