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	hartrees
Energy at 0K	-339.594253
Energy at 298.15K
HF Energy	-339.108733
Nuclear repulsion energy	314.153537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3136	1.68
2	A'	3519	3128	4.34
3	A'	3512	3122	1.91
4	A'	3504	3115	1.58
5	A'	3501	3112	0.99
6	A'	3286	2921	48.89
7	A'	1747	1553	16.32
8	A'	1740	1547	0.15
9	A'	1707	1518	16.65
10	A'	1632	1450	2.02
11	A'	1580	1404	10.46
12	A'	1491	1326	21.49
13	A'	1427	1268	12.47
14	A'	1306	1161	8.23
15	A'	1289	1146	11.05
16	A'	1264	1124	2.45
17	A'	1217	1082	0.42
18	A'	1156	1027	0.45
19	A'	1103	980	0.23
20	A'	1068	949	3.06
21	A'	858	762	18.31
22	A'	668	594	10.00
23	A'	657	584	1.02
24	A'	445	395	0.49
25	A'	194	172	2.08
26	A"	1078	958	0.02
27	A"	1064	945	0.01
28	A"	1013	900	1.07
29	A"	960	854	0.30
30	A"	936	832	0.01
31	A"	789	702	14.01
32	A"	759	675	4.18
33	A"	487	433	1.67
34	A"	438	389	0.01
35	A"	234	208	2.40
36	A"	107	95	1.74

Atom	x (Å)	y (Å)
C1	0.000	0.580
C2	-1.033	-0.398
C3	-0.711	-1.774
C4	0.647	-2.184
C5	1.680	-1.215
C6	1.358	0.163
C7	-0.352	2.076
O8	-1.534	2.529
H9	0.548	2.750
H10	-2.083	-0.064
H11	-1.513	-2.529
H12	0.898	-3.256
H13	2.734	-1.534
H14	2.159	0.920

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4220	2.4590	2.8384	2.4581	1.4201	1.5372	2.4809	2.2386	2.1800	3.4571	3.9394	3.4555	2.1854
C2	1.4220		1.4136	2.4517	2.8328	2.4553	2.5656	2.9699	3.5225	1.1021	2.1844	3.4491	3.9339	3.4527
C3	2.4590	1.4136		1.4181	2.4552	2.8343	3.8669	4.3817	4.6963	2.1929	1.1012	2.1871	3.4530	3.9362
C4	2.8384	2.4517	1.4181		1.4165	2.4527	4.3756	5.1935	4.9352	3.4565	2.1871	1.1010	2.1859	3.4527
C5	2.4581	2.8328	2.4552	1.4165		1.4153	3.8678	4.9344	4.1235	3.9349	3.4526	2.1858	1.1011	2.1880
C6	1.4201	2.4553	2.8343	2.4527	1.4153		2.5657	3.7364	2.7107	3.4481	3.9355	3.4501	2.1849	1.1019
C7	1.5372	2.5656	3.8669	4.3756	3.8678	2.5657		1.2657	1.1248	2.7517	4.7487	5.4766	4.7492	2.7644
O8	2.4809	2.9699	4.3817	5.1935	4.9344	3.7364	1.2657		2.0936	2.6504	5.0582	6.2758	5.8927	4.0282
H9	2.2386	3.5225	4.6963	4.9352	4.1235	2.7107	1.1248	2.0936		3.8520	5.6670	6.0164	4.8095	2.4381
H10	2.1800	1.1021	2.1929	3.4565	3.9349	3.4481	2.7517	2.6504	3.8520		2.5302	4.3677	5.0360	4.3541
H11	3.4571	2.1844	1.1012	2.1871	3.4526	3.9355	4.7487	5.0582	5.6670	2.5302		2.5182	4.3617	5.0374
H12	3.9394	3.4491	2.1871	1.1010	2.1858	3.4501	5.4766	6.2758	6.0164	4.3677	2.5182		2.5172	4.3622
H13	3.4555	3.9339	3.4530	2.1859	1.1011	2.1849	4.7492	5.8927	4.8095	5.0360	4.3617	2.5172		2.5204
H14	2.1854	3.4527	3.9362	3.4527	2.1880	1.1019	2.7644	4.0282	2.4381	4.3541	5.0374	4.3622	2.5204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.272	C1	C2	H10	118.915
C1	C6	C5	120.205	C1	C6	H14	119.577
C1	C7	O8	124.249	C1	C7	H9	113.576
C2	C1	C6	119.520	C2	C1	C7	120.176
C2	C3	C4	119.953	C2	C3	H11	120.087
C3	C2	H10	120.813	C3	C4	C5	120.033
C3	C4	H12	119.979	C4	C3	H11	119.960
C4	C5	C6	120.018	C4	C5	H13	119.989
C5	C4	H12	119.988	C5	C6	H14	120.218
C6	C1	C7	120.304	C6	C5	H13	119.994
O8	C7	H9	122.176

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)