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	hartrees
Energy at 0K	-344.593875
Energy at 298.15K
HF Energy	-343.451418
Nuclear repulsion energy	320.485022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3081	10.85
2	A'	3275	3075	9.48
3	A'	3265	3067	8.89
4	A'	3255	3057	0.68
5	A'	3241	3044	4.53
6	A'	3012	2829	102.48
7	A'	1741	1635	183.45
8	A'	1673	1571	15.41
9	A'	1654	1554	12.81
10	A'	1548	1454	0.95
11	A'	1507	1416	10.21
12	A'	1483	1393	3.03
13	A'	1439	1351	6.12
14	A'	1358	1276	13.41
15	A'	1257	1180	58.62
16	A'	1214	1140	8.25
17	A'	1207	1133	1.60
18	A'	1118	1050	4.14
19	A'	1058	994	2.35
20	A'	1019	957	0.71
21	A'	846	795	31.58
22	A'	659	619	20.04
23	A'	627	589	0.67
24	A'	443	416	0.29
25	A'	220	206	7.84
26	A"	998	937	1.18
27	A"	923	867	0.07
28	A"	909	853	0.20
29	A"	884	830	0.66
30	A"	844	793	0.02
31	A"	729	685	100.23
32	A"	410	385	4.41
33	A"	378	355	0.01
34	A"	324	304	0.06
35	A"	198	186	10.17
36	A"	95	89	4.37

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.043	-0.364
C3	-0.745	-1.724
C4	0.587	-2.154
C5	1.626	-1.220
C6	1.333	0.144
C7	-0.292	2.021
O8	-1.423	2.503
H9	0.594	2.680
H10	-2.065	-0.009
H11	-1.546	-2.452
H12	0.813	-3.212
H13	2.656	-1.554
H14	2.132	0.877

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4016	2.4141	2.7882	2.4200	1.4000	1.4783	2.3986	2.1899	2.1457	3.3965	3.8704	3.4018	2.1539
C2	1.4016		1.3923	2.4211	2.8035	2.4301	2.5006	2.8922	3.4563	1.0821	2.1479	3.3997	3.8855	3.4093
C3	2.4141	1.3923		1.4003	2.4248	2.7948	3.7726	4.2812	4.6032	2.1642	1.0821	2.1549	3.4052	3.8789
C4	2.7882	2.4211	1.4003		1.3969	2.4158	4.2664	5.0721	4.8334	3.4112	2.1540	1.0822	2.1533	3.4015
C5	2.4200	2.8035	2.4248	1.3969		1.3954	3.7664	4.8124	4.0341	3.8854	3.4032	2.1515	1.0820	2.1570
C6	1.4000	2.4301	2.7948	2.4158	1.3954		2.4827	3.6275	2.6410	3.4020	3.8769	3.3962	2.1525	1.0841
C7	1.4783	2.5006	3.7726	4.2664	3.7664	2.4827		1.2291	1.1043	2.6957	4.6458	5.3486	4.6336	2.6808
O8	2.3986	2.8922	4.2812	5.0721	4.8124	3.6275	1.2291		2.0247	2.5932	4.9570	6.1370	5.7526	3.9092
H9	2.1899	3.4563	4.6032	4.8334	4.0341	2.6410	1.1043	2.0247		3.7821	5.5604	5.8958	4.7089	2.3698
H10	2.1457	1.0821	2.1642	3.4112	3.8854	3.4020	2.6957	2.5932	3.7821		2.4979	4.3065	4.9674	4.2901
H11	3.3965	2.1479	1.0821	2.1540	3.4032	3.8769	4.6458	4.9570	5.5604	2.4979		2.4785	4.2963	4.9610
H12	3.8704	3.3997	2.1549	1.0822	2.1515	3.3962	5.3486	6.1370	5.8958	4.3065	2.4785		2.4784	4.2962
H13	3.4018	3.8855	3.4052	2.1533	1.0820	2.1525	4.6336	5.7526	4.7089	4.9674	4.2963	2.4784		2.4865
H14	2.1539	3.4093	3.8789	3.4015	2.1570	1.0841	2.6808	3.9092	2.3698	4.2901	4.9610	4.2962	2.4865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.548	C1	C2	H10	118.953
C1	C6	C5	119.926	C1	C6	H14	119.697
C1	C7	O8	124.488	C1	C7	H9	115.221
C2	C1	C6	120.310	C2	C1	C7	120.503
C2	C3	C4	120.213	C2	C3	H11	119.942
C3	C2	H10	121.499	C3	C4	C5	120.198
C3	C4	H12	119.915	C4	C3	H11	119.845
C4	C5	C6	119.805	C4	C5	H13	120.077
C5	C4	H12	119.887	C5	C6	H14	120.377
C6	C1	C7	119.187	C6	C5	H13	120.117
O8	C7	H9	120.292

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)