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	hartrees
Energy at 0K	-344.554521
Energy at 298.15K
HF Energy	-343.451005
Nuclear repulsion energy	320.134634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3083	10.95
2	A'	3272	3078	9.67
3	A'	3263	3069	8.98
4	A'	3252	3059	0.66
5	A'	3239	3046	4.62
6	A'	3011	2832	102.50
7	A'	1737	1633	182.87
8	A'	1669	1570	15.25
9	A'	1651	1553	13.10
10	A'	1545	1453	0.98
11	A'	1504	1415	10.10
12	A'	1481	1393	3.11
13	A'	1436	1350	6.25
14	A'	1355	1275	13.46
15	A'	1255	1180	58.14
16	A'	1212	1140	8.34
17	A'	1204	1133	1.56
18	A'	1116	1050	4.06
19	A'	1056	994	2.28
20	A'	1017	956	0.70
21	A'	845	795	31.66
22	A'	658	619	20.06
23	A'	625	588	0.63
24	A'	442	416	0.29
25	A'	219	206	7.84
26	A"	992	933	1.13
27	A"	912	858	0.07
28	A"	899	845	0.20
29	A"	876	824	0.61
30	A"	837	787	0.02
31	A"	723	680	100.56
32	A"	400	376	4.44
33	A"	373	351	0.01
34	A"	289	272	0.12
35	A"	189	177	10.21
36	A"	92	86	4.15

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.044	-0.364
C3	-0.746	-1.726
C4	0.588	-2.157
C5	1.628	-1.222
C6	1.334	0.144
C7	-0.292	2.024
O8	-1.424	2.506
H9	0.595	2.683
H10	-2.068	-0.009
H11	-1.548	-2.454
H12	0.814	-3.216
H13	2.658	-1.556
H14	2.135	0.877

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4032	2.4172	2.7921	2.4231	1.4017	1.4797	2.4005	2.1924	2.1481	3.4003	3.8753	3.4057	2.1563
C2	1.4032		1.3941	2.4241	2.8065	2.4325	2.5036	2.8948	3.4603	1.0831	2.1501	3.4037	3.8894	3.4127
C3	2.4172	1.3941		1.4018	2.4272	2.7978	3.7772	4.2856	4.6088	2.1664	1.0831	2.1573	3.4085	3.8828
C4	2.7921	2.4241	1.4018		1.3985	2.4188	4.2718	5.0776	4.8397	3.4149	2.1563	1.0832	2.1555	3.4052
C5	2.4231	2.8065	2.4272	1.3985		1.3971	3.7708	4.8174	4.0393	3.8894	3.4067	2.1537	1.0830	2.1591
C6	1.4017	2.4325	2.7978	2.4188	1.3971		2.4856	3.6311	2.6446	3.4056	3.8808	3.4000	2.1547	1.0851
C7	1.4797	2.5036	3.7772	4.2718	3.7708	2.4856		1.2302	1.1052	2.6993	4.6509	5.3550	4.6387	2.6840
O8	2.4005	2.8948	4.2856	5.0776	4.8174	3.6311	1.2302		2.0265	2.5960	4.9616	6.1435	5.7585	3.9136
H9	2.1924	3.4603	4.6088	4.8397	4.0393	2.6446	1.1052	2.0265		3.7866	5.5666	5.9031	4.7148	2.3736
H10	2.1481	1.0831	2.1664	3.4149	3.8894	3.4056	2.6993	2.5960	3.7866		2.4998	4.3111	4.9723	4.2948
H11	3.4003	2.1501	1.0831	2.1563	3.4067	3.8808	4.6509	4.9616	5.5666	2.4998		2.4816	4.3007	4.9659
H12	3.8753	3.4037	2.1573	1.0832	2.1537	3.4000	5.3550	6.1435	5.9031	4.3111	2.4816		2.4807	4.3006
H13	3.4057	3.8894	3.4085	2.1555	1.0830	2.1547	4.6387	5.7585	4.7148	4.9723	4.3007	2.4807		2.4888
H14	2.1563	3.4127	3.8828	3.4052	2.1591	1.0851	2.6840	3.9136	2.3736	4.2948	4.9659	4.3006	2.4888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.564	C1	C2	H10	118.969
C1	C6	C5	119.942	C1	C6	H14	119.700
C1	C7	O8	124.442	C1	C7	H9	115.258
C2	C1	C6	120.276	C2	C1	C7	120.527
C2	C3	C4	120.224	C2	C3	H11	119.918
C3	C2	H10	121.467	C3	C4	C5	120.175
C3	C4	H12	119.942	C4	C3	H11	119.858
C4	C5	C6	119.820	C4	C5	H13	120.066
C5	C4	H12	119.883	C5	C6	H14	120.358
C6	C1	C7	119.198	C6	C5	H13	120.115
O8	C7	H9	120.299

All results from a given calculation for C₆H₅CHO (benzaldehyde)

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

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)