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	hartrees
Energy at 0K	-344.617727
Energy at 298.15K	-344.623730
HF Energy	-343.453133
Nuclear repulsion energy	321.036640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3081	8.39
2	A'	3300	3074	11.97
3	A'	3289	3064	12.68
4	A'	3278	3054	1.12
5	A'	3266	3043	4.75
6	A'	3050	2842	91.14
7	A'	1854	1727	233.84
8	A'	1708	1591	14.00
9	A'	1689	1573	6.22
10	A'	1576	1468	0.46
11	A'	1533	1428	8.01
12	A'	1471	1370	10.24
13	A'	1382	1288	9.73
14	A'	1346	1254	12.25
15	A'	1266	1179	50.93
16	A'	1226	1142	9.68
17	A'	1207	1125	1.28
18	A'	1130	1052	3.14
19	A'	1070	997	1.74
20	A'	1031	960	0.38
21	A'	854	796	32.53
22	A'	668	623	24.83
23	A'	636	593	0.72
24	A'	450	419	0.15
25	A'	224	208	8.53
26	A"	1021	951	0.78
27	A"	951	886	0.09
28	A"	933	869	0.28
29	A"	904	842	0.81
30	A"	863	804	0.01
31	A"	742	692	98.44
32	A"	446	416	1.19
33	A"	395	368	3.38
34	A"	389	363	0.13
35	A"	210	196	10.35
36	A"	100	93	5.65

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.042	-0.362
C3	-0.749	-1.722
C4	0.581	-2.154
C5	1.621	-1.224
C6	1.330	0.139
C7	-0.290	2.024
O8	-1.408	2.502
H9	0.587	2.686
H10	-2.060	-0.010
H11	-1.551	-2.443
H12	0.805	-3.209
H13	2.646	-1.558
H14	2.131	0.865

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4001	2.4146	2.7887	2.4200	1.3990	1.4796	2.3880	2.1931	2.1415	3.3919	3.8673	3.3976	2.1506
C2	1.4001		1.3911	2.4174	2.7983	2.4239	2.5020	2.8876	3.4565	1.0779	2.1424	3.3936	3.8767	3.4013
C3	2.4146	1.3911		1.3984	2.4215	2.7903	3.7744	4.2753	4.6066	2.1565	1.0784	2.1512	3.3991	3.8709
C4	2.7887	2.4174	1.3984		1.3952	2.4124	4.2682	5.0632	4.8404	3.4020	2.1513	1.0787	2.1495	3.3932
C5	2.4200	2.7983	2.4215	1.3952		1.3935	3.7684	4.8015	4.0443	3.8760	3.3979	2.1463	1.0784	2.1496
C6	1.3990	2.4239	2.7903	2.4124	1.3935		2.4856	3.6166	2.6532	3.3936	3.8687	3.3891	2.1475	1.0806
C7	1.4796	2.5020	3.7744	4.2682	3.7684	2.4856		1.2158	1.0993	2.6969	4.6420	5.3468	4.6316	2.6843
O8	2.3880	2.8876	4.2753	5.0632	4.8015	3.6166	1.2158		2.0040	2.5956	4.9473	6.1251	5.7374	3.8994
H9	2.1931	3.4565	4.6066	4.8404	4.0443	2.6532	1.0993	2.0040		3.7792	5.5574	5.8995	4.7170	2.3877
H10	2.1415	1.0779	2.1565	3.4020	3.8760	3.3936	2.6969	2.5956	3.7792		2.4858	4.2949	4.9544	4.2815
H11	3.3919	2.1424	1.0784	2.1513	3.3979	3.8687	4.6420	4.9473	5.5574	2.4858		2.4776	4.2893	4.9492
H12	3.8673	3.3936	2.1512	1.0787	2.1463	3.3891	5.3468	6.1251	5.8995	4.2949	2.4776		2.4729	4.2838
H13	3.3976	3.8767	3.3991	2.1495	1.0784	2.1475	4.6316	5.7374	4.7170	4.9544	4.2893	2.4729		2.4764
H14	2.1506	3.4013	3.8709	3.3932	2.1496	1.0806	2.6843	3.8994	2.3877	4.2815	4.9492	4.2838	2.4764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.785	C1	C2	H10	119.011
C1	C6	C5	120.131	C1	C6	H14	119.748
C1	C7	O8	124.446	C1	C7	H9	115.729
C2	C1	C6	119.986	C2	C1	C7	120.623
C2	C3	C4	120.138	C2	C3	H11	119.823
C3	C2	H10	121.204	C3	C4	C5	120.184
C3	C4	H12	120.003	C4	C3	H11	120.039
C4	C5	C6	119.776	C4	C5	H13	120.135
C5	C4	H12	119.813	C5	C6	H14	120.121
C6	C1	C7	119.391	C6	C5	H13	120.089
O8	C7	H9	119.825

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP3=FULL/6-31+G**

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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)