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	hartrees
Energy at 0K	-344.572177
Energy at 298.15K
HF Energy	-343.441725
Nuclear repulsion energy	320.684050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3059	7.16
2	A'	3272	3051	17.27
3	A'	3261	3041	17.43
4	A'	3249	3030	1.61
5	A'	3237	3019	6.13
6	A'	3010	2807	112.06
7	A'	1827	1703	169.50
8	A'	1705	1590	12.92
9	A'	1686	1572	7.90
10	A'	1571	1465	0.24
11	A'	1529	1426	9.33
12	A'	1463	1365	11.40
13	A'	1374	1282	10.99
14	A'	1337	1247	9.94
15	A'	1258	1173	43.96
16	A'	1220	1138	12.26
17	A'	1204	1123	0.93
18	A'	1126	1050	2.45
19	A'	1067	995	0.60
20	A'	1027	958	0.14
21	A'	851	794	31.68
22	A'	665	620	22.05
23	A'	633	590	0.76
24	A'	446	416	0.13
25	A'	226	210	8.08
26	A"	1023	954	0.02
27	A"	957	892	0.14
28	A"	946	882	0.17
29	A"	915	853	0.88
30	A"	866	808	0.05
31	A"	747	697	66.43
32	A"	568	530	0.69
33	A"	447	416	4.08
34	A"	403	376	0.11
35	A"	230	215	7.20
36	A"	113	106	5.43

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.035	-0.371
C3	-0.730	-1.729
C4	0.607	-2.147
C5	1.639	-1.207
C6	1.334	0.156
C7	-0.318	2.025
O8	-1.449	2.479
H9	0.559	2.697
H10	-2.059	-0.022
H11	-1.525	-2.463
H12	0.841	-3.204
H13	2.671	-1.533
H14	2.129	0.893

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4012	2.4153	2.7870	2.4195	1.3978	1.4859	2.3938	2.1959	2.1436	3.3980	3.8696	3.4011	2.1524
C2	1.4012		1.3919	2.4182	2.8012	2.4268	2.5011	2.8796	3.4575	1.0818	2.1487	3.3974	3.8834	3.4069
C3	2.4153	1.3919		1.4000	2.4251	2.7946	3.7765	4.2687	4.6097	2.1633	1.0823	2.1542	3.4058	3.8788
C4	2.7870	2.4182	1.4000		1.3959	2.4144	4.2729	5.0617	4.8438	3.4086	2.1548	1.0826	2.1534	3.3997
C5	2.4195	2.8012	2.4251	1.3959		1.3960	3.7778	4.8081	4.0501	3.8828	3.4038	2.1505	1.0822	2.1564
C6	1.3978	2.4268	2.7946	2.4144	1.3960		2.4946	3.6253	2.6567	3.3977	3.8769	3.3953	2.1534	1.0843
C7	1.4859	2.5011	3.7765	4.2729	3.7778	2.4946		1.2191	1.1049	2.6877	4.6477	5.3555	4.6462	2.6955
O8	2.3938	2.8796	4.2687	5.0617	4.8081	3.6253	1.2191		2.0205	2.5743	4.9424	6.1264	5.7502	3.9134
H9	2.1959	3.4575	4.6097	4.8438	4.0501	2.6567	1.1049	2.0205		3.7750	5.5651	5.9073	4.7272	2.3907
H10	2.1436	1.0818	2.1633	3.4086	3.8828	3.3977	2.6877	2.5743	3.7750		2.4986	4.3046	4.9650	4.2866
H11	3.3980	2.1487	1.0823	2.1548	3.4038	3.8769	4.6477	4.9424	5.5651	2.4986		2.4787	4.2973	4.9612
H12	3.8696	3.3974	2.1542	1.0826	2.1505	3.3953	5.3555	6.1264	5.9073	4.3046	2.4787		2.4781	4.2946
H13	3.4011	3.8834	3.4058	2.1534	1.0822	2.1534	4.6462	5.7502	4.7272	4.9650	4.2973	2.4781		2.4858
H14	2.1524	3.4069	3.8788	3.3997	2.1564	1.0843	2.6955	3.9134	2.3907	4.2866	4.9612	4.2946	2.4858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.705	C1	C2	H10	118.816
C1	C6	C5	120.002	C1	C6	H14	119.736
C1	C7	O8	124.198	C1	C7	H9	115.100
C2	C1	C6	120.225	C2	C1	C7	120.030
C2	C3	C4	120.036	C2	C3	H11	120.041
C3	C2	H10	121.479	C3	C4	C5	120.313
C3	C4	H12	119.847	C4	C3	H11	119.923
C4	C5	C6	119.719	C4	C5	H13	120.144
C5	C4	H12	119.839	C5	C6	H14	120.262
C6	C1	C7	119.745	C6	C5	H13	120.137
O8	C7	H9	120.702

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCSD/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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: CCSD/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)