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	hartrees
Energy at 0K	-345.573442
Energy at 298.15K
HF Energy	-345.573442
Nuclear repulsion energy	320.562383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3085	7.26
2	A'	3211	3076	19.45
3	A'	3200	3066	19.61
4	A'	3189	3055	1.58
5	A'	3178	3044	5.76
6	A'	2906	2784	136.28
7	A'	1801	1725	229.73
8	A'	1660	1590	28.27
9	A'	1642	1573	11.68
10	A'	1540	1475	0.71
11	A'	1503	1440	11.71
12	A'	1441	1381	8.62
13	A'	1371	1313	4.62
14	A'	1347	1291	17.20
15	A'	1235	1183	54.76
16	A'	1199	1149	23.03
17	A'	1194	1144	4.11
18	A'	1110	1064	3.93
19	A'	1051	1007	1.28
20	A'	1018	976	0.52
21	A'	843	807	30.52
22	A'	662	635	23.42
23	A'	631	604	0.39
24	A'	443	425	0.18
25	A'	221	212	7.61
26	A"	1036	993	0.17
27	A"	1008	966	0.02
28	A"	984	942	0.12
29	A"	940	901	1.66
30	A"	869	832	0.03
31	A"	765	733	42.03
32	A"	704	675	17.56
33	A"	467	448	3.57
34	A"	420	402	0.14
35	A"	240	230	6.34
36	A"	125	120	4.23

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.039	-0.368
C3	-0.742	-1.727
C4	0.593	-2.151
C5	1.631	-1.216
C6	1.334	0.146
C7	-0.307	2.024
O8	-1.428	2.496
H9	0.588	2.686
H10	-2.064	-0.010
H11	-1.544	-2.460
H12	0.822	-3.213
H13	2.665	-1.550
H14	2.134	0.883

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4035	2.4187	2.7901	2.4227	1.4010	1.4803	2.3928	2.1909	2.1455	3.4052	3.8769	3.4083	2.1559
C2	1.4035		1.3907	2.4167	2.8011	2.4274	2.5013	2.8901	3.4604	1.0858	2.1516	3.3998	3.8875	3.4105
C3	2.4187	1.3907		1.4001	2.4267	2.7951	3.7755	4.2778	4.6086	2.1668	1.0866	2.1577	3.4109	3.8833
C4	2.7901	2.4167	1.4001		1.3970	2.4133	4.2704	5.0669	4.8369	3.4118	2.1585	1.0868	2.1575	3.4032
C5	2.4227	2.8011	2.4267	1.3970		1.3940	3.7749	4.8095	4.0389	3.8866	3.4093	2.1546	1.0864	2.1589
C6	1.4010	2.4274	2.7951	2.4133	1.3940		2.4933	3.6257	2.6472	3.4011	3.8816	3.3978	2.1556	1.0882
C7	1.4803	2.5013	3.7755	4.2704	3.7749	2.4933		1.2162	1.1133	2.6879	4.6509	5.3572	4.6473	2.6938
O8	2.3928	2.8901	4.2778	5.0669	4.8095	3.6257	1.2162		2.0247	2.5856	4.9568	6.1363	5.7543	3.9094
H9	2.1909	3.4604	4.6086	4.8369	4.0389	2.6472	1.1133	2.0247		3.7820	5.5698	5.9038	4.7172	2.3745
H10	2.1455	1.0858	2.1668	3.4118	3.8866	3.4011	2.6879	2.5856	3.7820		2.5041	4.3116	4.9730	4.2918
H11	3.4052	2.1516	1.0866	2.1585	3.4093	3.8816	4.6509	4.9568	5.5698	2.5041		2.4830	4.3056	4.9698
H12	3.8769	3.3998	2.1577	1.0868	2.1546	3.3978	5.3572	6.1363	5.9038	4.3116	2.4830		2.4824	4.3014
H13	3.4083	3.8875	3.4109	2.1575	1.0864	2.1556	4.6473	5.7543	4.7172	4.9730	4.3056	2.4824		2.4902
H14	2.1559	3.4105	3.8833	3.4032	2.1589	1.0882	2.6938	3.9094	2.3745	4.2918	4.9698	4.3014	2.4902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.906	C1	C2	H10	118.507
C1	C6	C5	120.169	C1	C6	H14	119.480
C1	C7	O8	124.799	C1	C7	H9	114.546
C2	C1	C6	119.893	C2	C1	C7	120.290
C2	C3	C4	119.983	C2	C3	H11	120.085
C3	C2	H10	121.587	C3	C4	C5	120.356
C3	C4	H12	119.835	C4	C3	H11	119.932
C4	C5	C6	119.692	C4	C5	H13	120.118
C5	C4	H12	119.809	C5	C6	H14	120.350
C6	C1	C7	119.817	C6	C5	H13	120.189
O8	C7	H9	120.655

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/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	0.096
2	C	-0.156
3	C	-0.130
4	C	-0.119
5	C	-0.132
6	C	-0.177
7	C	0.194
8	O	-0.406
9	H	0.102
10	H	0.164
11	H	0.142
12	H	0.141
13	H	0.140
14	H	0.141

	x	y	z	Total
	2.216	-2.449	0.000	3.303
CHELPG
AIM
ESP

	x	y	z
x	12.501	-1.133	0.000
y	-1.133	14.933	0.000
z	0.000	0.000	3.854

<r²>	262.079
(<r²>)^1/2	16.189

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)