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	hartrees
Energy at 0K	-345.169023
Energy at 298.15K
HF Energy	-345.169023
Nuclear repulsion energy	318.700784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3120	12.40
2	A'	3132	3114	10.96
3	A'	3123	3105	9.48
4	A'	3112	3094	0.62
5	A'	3098	3080	4.65
6	A'	2775	2759	151.98
7	A'	1734	1724	209.27
8	A'	1608	1599	27.68
9	A'	1591	1582	12.41
10	A'	1469	1461	1.98
11	A'	1437	1428	13.76
12	A'	1385	1377	3.55
13	A'	1351	1344	7.83
14	A'	1275	1268	14.41
15	A'	1197	1190	57.15
16	A'	1140	1133	7.09
17	A'	1136	1130	9.73
18	A'	1064	1058	7.90
19	A'	1017	1011	3.09
20	A'	985	980	0.30
21	A'	820	815	27.03
22	A'	640	636	18.99
23	A'	605	601	0.44
24	A'	429	426	0.15
25	A'	210	209	6.68
26	A"	999	994	0.26
27	A"	981	976	0.01
28	A"	963	957	0.03
29	A"	913	907	0.88
30	A"	840	835	0.03
31	A"	742	738	28.23
32	A"	687	684	24.43
33	A"	455	453	4.92
34	A"	403	401	0.04
35	A"	237	236	5.15
36	A"	123	123	2.29

Atom	x (Å)	y (Å)
C1	0.000	0.581
C2	-1.041	-0.372
C3	-0.737	-1.737
C4	0.606	-2.158
C5	1.647	-1.214
C6	1.343	0.155
C7	-0.321	2.031
O8	-1.454	2.493
H9	0.588	2.706
H10	-2.078	-0.006
H11	-1.545	-2.483
H12	0.843	-3.232
H13	2.694	-1.548
H14	2.148	0.907

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4114	2.4321	2.8053	2.4358	1.4090	1.4848	2.4023	2.2047	2.1595	3.4315	3.9055	3.4342	2.1728
C2	1.4114		1.3980	2.4296	2.8164	2.4414	2.5085	2.8949	3.4826	1.0998	2.1701	3.4250	3.9161	3.4360
C3	2.4321	1.3980		1.4081	2.4406	2.8113	3.7904	4.2901	4.6360	2.1892	1.1000	2.1759	3.4367	3.9132
C4	2.8053	2.4296	1.4081		1.4049	2.4269	4.2901	5.0871	4.8637	3.4404	2.1763	1.1002	2.1751	3.4306
C5	2.4358	2.8164	2.4406	1.4049		1.4017	3.7945	4.8330	4.0599	3.9157	3.4352	2.1726	1.0997	2.1790
C6	1.4090	2.4414	2.8113	2.4269	1.4017		2.5076	3.6460	2.6605	3.4249	3.9113	3.4236	2.1740	1.1019
C7	1.4848	2.5085	3.7904	4.2901	3.7945	2.5076		1.2242	1.1323	2.6904	4.6768	5.3903	4.6799	2.7128
O8	2.4023	2.8949	4.2901	5.0871	4.8330	3.6460	1.2242		2.0538	2.5760	4.9767	6.1692	5.7918	3.9363
H9	2.2047	3.4826	4.6360	4.8637	4.0599	2.6605	1.1323	2.0538		3.8034	5.6102	5.9436	4.7469	2.3811
H10	2.1595	1.0998	2.1892	3.4404	3.9157	3.4249	2.6904	2.5760	3.8034		2.5331	4.3522	5.0155	4.3238
H11	3.4315	2.1701	1.1000	2.1763	3.4352	3.9113	4.6768	4.9767	5.6102	2.5331		2.5035	4.3415	5.0131
H12	3.9055	3.4250	2.1759	1.1002	2.1726	3.4236	5.3903	6.1692	5.9436	4.3522	2.5035		2.5025	4.3399
H13	3.4342	3.9161	3.4367	2.1751	1.0997	2.1740	4.6799	5.7918	4.7469	5.0155	4.3415	2.5025		2.5151
H14	2.1728	3.4360	3.9132	3.4306	2.1790	1.1019	2.7128	3.9363	2.3811	4.3238	5.0131	4.3399	2.5151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.928	C1	C2	H10	118.092
C1	C6	C5	120.135	C1	C6	H14	119.336
C1	C7	O8	124.661	C1	C7	H9	114.118
C2	C1	C6	119.905	C2	C1	C7	120.004
C2	C3	C4	119.957	C2	C3	H11	120.158
C3	C2	H10	121.980	C3	C4	C5	120.368
C3	C4	H12	119.835	C4	C3	H11	119.885
C4	C5	C6	119.707	C4	C5	H13	120.061
C5	C4	H12	119.797	C5	C6	H14	120.529
C6	C1	C7	120.091	C6	C5	H13	120.232
O8	C7	H9	121.222

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.083
2	C	0.055
3	C	0.033
4	C	0.032
5	C	0.030
6	C	0.021
7	C	0.174
8	O	-0.172
9	H	-0.022
10	H	-0.017
11	H	-0.008
12	H	-0.009
13	H	-0.011
14	H	-0.023

	x	y	z	Total
	2.001	-2.293	0.000	3.043
CHELPG
AIM
ESP

	x	y	z
x	13.445	-1.083	0.000
y	-1.083	16.117	0.000
z	0.000	0.000	4.418

<r²>	264.666
(<r²>)^1/2	16.269

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)