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	hartrees
Energy at 0K	-345.144296
Energy at 298.15K
HF Energy	-345.144296
Nuclear repulsion energy	319.034184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3094	12.45
2	A'	3139	3088	15.84
3	A'	3130	3078	14.24
4	A'	3119	3067	0.86
5	A'	3105	3054	5.80
6	A'	2800	2754	150.06
7	A'	1742	1714	204.39
8	A'	1615	1588	29.07
9	A'	1598	1572	12.17
10	A'	1491	1466	1.44
11	A'	1457	1433	13.06
12	A'	1398	1374	4.98
13	A'	1371	1349	5.81
14	A'	1302	1281	14.30
15	A'	1205	1186	56.65
16	A'	1164	1145	12.79
17	A'	1160	1141	11.68
18	A'	1081	1063	5.78
19	A'	1026	1009	1.67
20	A'	989	973	0.28
21	A'	823	809	27.00
22	A'	643	633	19.59
23	A'	609	599	0.41
24	A'	430	423	0.20
25	A'	211	208	6.92
26	A"	996	980	0.54
27	A"	967	951	0.01
28	A"	943	927	0.11
29	A"	903	888	1.37
30	A"	836	823	0.04
31	A"	737	725	41.33
32	A"	681	670	20.05
33	A"	449	442	3.80
34	A"	403	396	0.11
35	A"	235	231	5.68
36	A"	122	120	2.98

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.043	-0.370
C3	-0.743	-1.734
C4	0.598	-2.158
C5	1.640	-1.219
C6	1.341	0.149
C7	-0.310	2.028
O8	-1.440	2.503
H9	0.597	2.695
H10	-2.075	-0.005
H11	-1.550	-2.474
H12	0.830	-3.229
H13	2.682	-1.554
H14	2.144	0.895

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4099	2.4289	2.8014	2.4330	1.4077	1.4826	2.4041	2.1988	2.1559	3.4236	3.8965	3.4268	2.1676
C2	1.4099		1.3965	2.4272	2.8144	2.4396	2.5080	2.9007	3.4760	1.0947	2.1642	3.4177	3.9091	3.4295
C3	2.4289	1.3965		1.4067	2.4386	2.8085	3.7872	4.2943	4.6269	2.1824	1.0949	2.1702	3.4303	3.9054
C4	2.8014	2.4272	1.4067		1.4035	2.4239	4.2840	5.0878	4.8530	3.4325	2.1711	1.0952	2.1702	3.4231
C5	2.4330	2.8144	2.4386	1.4035		1.3999	3.7875	4.8314	4.0498	3.9087	3.4286	2.1672	1.0948	2.1733
C6	1.4077	2.4396	2.8085	2.4239	1.3999		2.5013	3.6437	2.6521	3.4194	3.9034	3.4159	2.1681	1.0970
C7	1.4826	2.5080	3.7872	4.2840	3.7875	2.5013		1.2262	1.1253	2.6930	4.6701	5.3792	4.6677	2.7030
O8	2.4041	2.9007	4.2943	5.0878	4.8314	3.6437	1.2262		2.0463	2.5877	4.9786	6.1653	5.7844	3.9287
H9	2.1988	3.4760	4.6269	4.8530	4.0498	2.6521	1.1253	2.0463		3.7988	5.5969	5.9278	4.7329	2.3729
H10	2.1559	1.0947	2.1824	3.4325	3.9087	3.4194	2.6930	2.5877	3.7988		2.5241	4.3396	5.0034	4.3147
H11	3.4236	2.1642	1.0949	2.1711	3.4286	3.9034	4.6701	4.9786	5.5969	2.5241		2.4971	4.3313	5.0003
H12	3.8965	3.4177	2.1702	1.0952	2.1672	3.4159	5.3792	6.1653	5.9278	4.3396	2.4971		2.4968	4.3284
H13	3.4268	3.9091	3.4303	2.1702	1.0948	2.1681	4.6677	5.7844	4.7329	5.0034	4.3313	2.4968		2.5080
H14	2.1676	3.4295	3.9054	3.4231	2.1733	1.0970	2.7030	3.9287	2.3729	4.3147	5.0003	4.3284	2.5080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.875	C1	C2	H10	118.255
C1	C6	C5	120.125	C1	C6	H14	119.344
C1	C7	O8	124.854	C1	C7	H9	114.240
C2	C1	C6	119.956	C2	C1	C7	120.215
C2	C3	C4	119.963	C2	C3	H11	120.124
C3	C2	H10	121.870	C3	C4	C5	120.402
C3	C4	H12	119.805	C4	C3	H11	119.914
C4	C5	C6	119.679	C4	C5	H13	120.109
C5	C4	H12	119.793	C5	C6	H14	120.530
C6	C1	C7	119.829	C6	C5	H13	120.212
O8	C7	H9	120.906

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBEultrafine/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	0.099
2	C	-0.160
3	C	-0.140
4	C	-0.127
5	C	-0.141
6	C	-0.182
7	C	0.155
8	O	-0.374
9	H	0.104
10	H	0.168
11	H	0.151
12	H	0.150
13	H	0.149
14	H	0.148

	x	y	z	Total
	2.101	-2.468	0.000	3.241
CHELPG
AIM
ESP

	x	y	z
x	12.844	-1.205	0.000
y	-1.205	15.599	0.000
z	0.000	0.000	3.927

<r²>	263.969
(<r²>)^1/2	16.247

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)