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	hartrees
Energy at 0K	-345.596920
Energy at 298.15K
HF Energy	-345.596920
Nuclear repulsion energy	321.300857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3094	7.26
2	A'	3198	3086	14.23
3	A'	3187	3076	14.57
4	A'	3176	3064	1.31
5	A'	3165	3054	4.49
6	A'	2873	2773	125.32
7	A'	1799	1736	228.13
8	A'	1639	1582	25.44
9	A'	1623	1566	10.76
10	A'	1520	1467	0.40
11	A'	1485	1433	11.77
12	A'	1429	1379	9.92
13	A'	1354	1306	4.43
14	A'	1332	1285	16.89
15	A'	1227	1184	53.03
16	A'	1187	1146	19.74
17	A'	1184	1142	6.44
18	A'	1100	1062	3.96
19	A'	1044	1007	1.33
20	A'	1014	979	0.44
21	A'	839	810	30.91
22	A'	661	638	21.70
23	A'	626	604	0.49
24	A'	441	426	0.22
25	A'	218	211	7.45
26	A"	1047	1010	0.12
27	A"	1004	969	0.08
28	A"	976	941	0.19
29	A"	942	909	1.21
30	A"	876	845	0.03
31	A"	773	746	35.52
32	A"	710	685	17.24
33	A"	470	454	3.40
34	A"	418	403	0.11
35	A"	241	232	5.52
36	A"	124	119	3.90

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.038	-0.367
C3	-0.743	-1.722
C4	0.588	-2.147
C5	1.625	-1.216
C6	1.329	0.143
C7	-0.304	2.021
O8	-1.417	2.494
H9	0.596	2.677
H10	-2.061	-0.007
H11	-1.544	-2.454
H12	0.816	-3.208
H13	2.657	-1.550
H14	2.128	0.880

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4005	2.4131	2.7834	2.4171	1.3973	1.4794	2.3866	2.1863	2.1407	3.3982	3.8686	3.4011	2.1503
C2	1.4005		1.3873	2.4111	2.7950	2.4218	2.4983	2.8857	3.4547	1.0843	2.1474	3.3925	3.8796	3.4029
C3	2.4131	1.3873		1.3972	2.4214	2.7886	3.7693	4.2698	4.5986	2.1634	1.0848	2.1533	3.4042	3.8751
C4	2.7834	2.4111	1.3972		1.3935	2.4075	4.2628	5.0556	4.8240	3.4056	2.1544	1.0852	2.1532	3.3964
C5	2.4171	2.7950	2.4214	1.3935		1.3911	3.7684	4.7976	4.0264	3.8789	3.4023	2.1502	1.0846	2.1556
C6	1.3973	2.4218	2.7886	2.4075	1.3911		2.4890	3.6150	2.6374	3.3935	3.8734	3.3907	2.1516	1.0866
C7	1.4794	2.4983	3.7693	4.2628	3.7684	2.4890		1.2091	1.1138	2.6828	4.6435	5.3479	4.6390	2.6869
O8	2.3866	2.8857	4.2698	5.0556	4.7976	3.6150	1.2091		2.0216	2.5820	4.9491	6.1236	5.7401	3.8954
H9	2.1863	3.4547	4.5986	4.8240	4.0264	2.6374	1.1138	2.0216		3.7763	5.5591	5.8891	4.7023	2.3614
H10	2.1407	1.0843	2.1634	3.4056	3.8789	3.3935	2.6828	2.5820	3.7763		2.5009	4.3039	4.9635	4.2818
H11	3.3982	2.1474	1.0848	2.1544	3.4023	3.8734	4.6435	4.9491	5.5591	2.5009		2.4777	4.2972	4.9600
H12	3.8686	3.3925	2.1533	1.0852	2.1502	3.3907	5.3479	6.1236	5.8891	4.3039	2.4777		2.4777	4.2936
H13	3.4011	3.8796	3.4042	2.1532	1.0846	2.1516	4.6390	5.7401	4.7023	4.9635	4.2972	2.4777		2.4867
H14	2.1503	3.4029	3.8751	3.3964	2.1556	1.0866	2.6869	3.8954	2.3614	4.2818	4.9600	4.2936	2.4867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.896	C1	C2	H10	118.423
C1	C6	C5	120.184	C1	C6	H14	119.399
C1	C7	O8	124.872	C1	C7	H9	114.198
C2	C1	C6	119.902	C2	C1	C7	120.311
C2	C3	C4	119.973	C2	C3	H11	120.102
C3	C2	H10	121.680	C3	C4	C5	120.378
C3	C4	H12	119.803	C4	C3	H11	119.925
C4	C5	C6	119.667	C4	C5	H13	120.139
C5	C4	H12	119.820	C5	C6	H14	120.417
C6	C1	C7	119.786	C6	C5	H13	120.194
O8	C7	H9	120.930

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	0.223
2	C	-0.178
3	C	-0.093
4	C	-0.107
5	C	-0.094
6	C	-0.195
7	C	0.088
8	O	-0.267
9	H	0.070
10	H	0.127
11	H	0.107
12	H	0.108
13	H	0.106
14	H	0.105

	x	y	z	Total
	2.150	-2.391	0.000	3.215
CHELPG
AIM
ESP

	x	y	z
x	12.718	-1.091	0.000
y	-1.091	15.282	0.000
z	0.000	0.000	4.737

<r²>	261.031
(<r²>)^1/2	16.156

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)