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	hartrees
Energy at 0K	-345.418211
Energy at 298.15K
HF Energy	-344.983052
Nuclear repulsion energy	321.651644

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'	3223	3223	8.79	254.22	0.10	0.19
2	A'	3218	3218	9.53	65.77	0.17	0.28
3	A'	3208	3208	9.28	79.96	0.75	0.86
4	A'	3196	3196	1.01	77.32	0.70	0.82
5	A'	3186	3186	3.69	46.02	0.39	0.57
6	A'	2923	2923	110.29	138.12	0.27	0.42
7	A'	1751	1751	230.60	90.46	0.34	0.51
8	A'	1645	1645	26.62	81.59	0.53	0.69
9	A'	1630	1630	13.46	11.77	0.52	0.69
10	A'	1530	1530	0.48	1.55	0.36	0.53
11	A'	1493	1493	12.34	2.41	0.24	0.38
12	A'	1427	1427	5.38	2.85	0.35	0.52
13	A'	1375	1375	4.38	1.06	0.75	0.86
14	A'	1345	1345	17.18	1.31	0.42	0.60
15	A'	1232	1232	56.97	26.56	0.23	0.38
16	A'	1194	1194	19.58	8.34	0.13	0.23
17	A'	1188	1188	2.42	6.39	0.68	0.81
18	A'	1104	1104	4.34	0.58	0.17	0.29
19	A'	1047	1047	2.42	9.22	0.06	0.11
20	A'	1020	1020	0.71	36.35	0.06	0.11
21	A'	842	842	32.77	12.35	0.10	0.18
22	A'	662	662	22.18	3.35	0.31	0.48
23	A'	629	629	0.49	5.33	0.75	0.86
24	A'	442	442	0.33	5.61	0.27	0.42
25	A'	218	218	7.77	0.68	0.51	0.67
26	A"	1032	1032	1.07	2.76	0.75	0.86
27	A"	1003	1003	0.00	0.03	0.75	0.86
28	A"	992	992	0.03	0.21	0.75	0.86
29	A"	943	943	1.17	0.15	0.75	0.86
30	A"	871	871	0.02	0.01	0.75	0.86
31	A"	761	761	61.40	0.13	0.75	0.86
32	A"	693	693	16.37	0.03	0.75	0.86
33	A"	465	465	6.66	0.14	0.75	0.86
34	A"	416	416	0.07	0.02	0.75	0.86
35	A"	235	235	7.42	0.90	0.75	0.86
36	A"	115	115	4.53	1.45	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.041	-0.362
C3	-0.752	-1.718
C4	0.575	-2.149
C5	1.615	-1.224
C6	1.326	0.136
C7	-0.287	2.020
O8	-1.397	2.506
H9	0.611	2.667
H10	-2.060	-0.003
H11	-1.553	-2.443
H12	0.797	-3.207
H13	2.641	-1.562
H14	2.125	0.865

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3979	2.4086	2.7796	2.4142	1.3952	1.4776	2.3873	2.1835	2.1385	3.3899	3.8605	3.3946	2.1457
C2	1.3979		1.3863	2.4098	2.7928	2.4189	2.4986	2.8902	3.4501	1.0805	2.1426	3.3871	3.8732	3.3963
C3	2.4086	1.3863		1.3956	2.4178	2.7842	3.7665	4.2730	4.5914	2.1574	1.0806	2.1485	3.3967	3.8666
C4	2.7796	2.4098	1.3956		1.3914	2.4046	4.2571	5.0558	4.8159	3.3991	2.1489	1.0809	2.1476	3.3894
C5	2.4142	2.7928	2.4178	1.3914		1.3902	3.7604	4.7946	4.0185	3.8730	3.3946	2.1449	1.0804	2.1508
C6	1.3952	2.4189	2.7842	2.4046	1.3902		2.4801	3.6102	2.6303	3.3889	3.8648	3.3841	2.1476	1.0825
C7	1.4776	2.4986	3.7665	4.2571	3.7604	2.4801		1.2120	1.1063	2.6898	4.6387	5.3379	4.6264	2.6743
O8	2.3873	2.8902	4.2730	5.0558	4.7946	3.6102	1.2120		2.0141	2.5949	4.9512	6.1199	5.7322	3.8859
H9	2.1835	3.4501	4.5914	4.8159	4.0185	2.6303	1.1063	2.0141		3.7761	5.5488	5.8767	4.6910	2.3537
H10	2.1385	1.0805	2.1574	3.3991	3.8730	3.3889	2.6898	2.5949	3.7761		2.4922	4.2932	4.9534	4.2747
H11	3.3899	2.1426	1.0806	2.1489	3.3946	3.8648	4.6387	4.9512	5.5488	2.4922		2.4714	4.2861	4.9472
H12	3.8605	3.3871	2.1485	1.0809	2.1449	3.3841	5.3379	6.1199	5.8767	4.2932	2.4714		2.4713	4.2834
H13	3.3946	3.8732	3.3967	2.1476	1.0804	2.1476	4.6264	5.7322	4.6910	4.9534	4.2861	2.4713		2.4814
H14	2.1457	3.3963	3.8666	3.3894	2.1508	1.0825	2.6743	3.8859	2.3537	4.2747	4.9472	4.2834	2.4814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.787	C1	C2	H10	118.723
C1	C6	C5	120.166	C1	C6	H14	119.462
C1	C7	O8	124.851	C1	C7	H9	114.590
C2	C1	C6	120.001	C2	C1	C7	120.645
C2	C3	C4	120.049	C2	C3	H11	120.069
C3	C2	H10	121.490	C3	C4	C5	120.349
C3	C4	H12	119.821	C4	C3	H11	119.882
C4	C5	C6	119.648	C4	C5	H13	120.124
C5	C4	H12	119.830	C5	C6	H14	120.372
C6	C1	C7	119.354	C6	C5	H13	120.228
O8	C7	H9	120.559

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP/Def2TZVPP

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	0.027
2	C	-0.139
3	C	-0.084
4	C	-0.108
5	C	-0.103
6	C	-0.121
7	C	0.146
8	O	-0.288
9	H	0.050
10	H	0.137
11	H	0.124
12	H	0.122
13	H	0.122
14	H	0.115

	x	y	z	Total
	2.264	-2.463	0.000	3.345
CHELPG
AIM
ESP

	x	y	z
x	13.635	-1.151	0.000
y	-1.151	16.115	-0.001
z	0.000	-0.001	6.644

<r²>	261.446
(<r²>)^1/2	16.169

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)