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	hartrees
Energy at 0K	-344.331093
Energy at 298.15K
HF Energy	-343.461097
Nuclear repulsion energy	321.690837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3098	4.89
2	A'	3343	3089	10.87
3	A'	3331	3078	13.32
4	A'	3318	3066	2.10
5	A'	3308	3057	3.53
6	A'	3078	2844	110.47
7	A'	1937	1790	264.40
8	A'	1762	1628	16.39
9	A'	1743	1610	7.45
10	A'	1605	1483	0.38
11	A'	1560	1441	11.44
12	A'	1489	1376	17.09
13	A'	1395	1289	11.37
14	A'	1366	1262	12.63
15	A'	1291	1193	50.30
16	A'	1235	1141	9.78
17	A'	1214	1122	1.59
18	A'	1146	1059	3.57
19	A'	1094	1011	1.44
20	A'	1056	976	0.14
21	A'	876	809	34.67
22	A'	685	633	26.06
23	A'	649	600	0.88
24	A'	459	424	0.08
25	A'	231	214	8.47
26	A"	1101	1017	0.01
27	A"	1064	983	0.01
28	A"	1054	974	0.08
29	A"	997	922	1.47
30	A"	922	852	0.03
31	A"	799	739	58.61
32	A"	714	659	13.18
33	A"	490	452	7.18
34	A"	437	403	0.08
35	A"	249	230	8.57
36	A"	126	116	5.06

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.034	-0.368
C3	-0.734	-1.723
C4	0.598	-2.143
C5	1.630	-1.208
C6	1.329	0.151
C7	-0.318	2.025
O8	-1.429	2.474
H9	0.568	2.692
H10	-2.060	-0.017
H11	-1.533	-2.457
H12	0.830	-3.204
H13	2.664	-1.538
H14	2.128	0.888

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3975	2.4102	2.7808	2.4143	1.3938	1.4859	2.3780	2.1942	2.1428	3.3959	3.8668	3.3988	2.1514
C2	1.3975		1.3880	2.4112	2.7929	2.4184	2.4971	2.8689	3.4539	1.0848	2.1484	3.3937	3.8783	3.4019
C3	2.4102	1.3880		1.3965	2.4188	2.7866	3.7704	4.2539	4.6031	2.1610	1.0856	2.1538	3.4027	3.8737
C4	2.7808	2.4112	1.3965		1.3919	2.4076	4.2667	5.0420	4.8352	3.4038	2.1546	1.0860	2.1526	3.3948
C5	2.4143	2.7929	2.4188	1.3919		1.3926	3.7740	4.7867	4.0425	3.8774	3.4007	2.1496	1.0854	2.1544
C6	1.3938	2.4184	2.7866	2.4076	1.3926		2.4936	3.6050	2.6524	3.3927	3.8722	3.3918	2.1533	1.0871
C7	1.4859	2.4971	3.7704	4.2667	3.7740	2.4936		1.1985	1.1092	2.6840	4.6436	5.3527	4.6453	2.6971
O8	2.3780	2.8689	4.2539	5.0420	4.7867	3.6050	1.1985		2.0086	2.5696	4.9322	6.1105	5.7309	3.8945
H9	2.1942	3.4539	4.6031	4.8352	4.0425	2.6524	1.1092	2.0086		3.7745	5.5617	5.9019	4.7209	2.3856
H10	2.1428	1.0848	2.1610	3.4038	3.8774	3.3927	2.6840	2.5696	3.7745		2.4965	4.3024	4.9628	4.2849
H11	3.3959	2.1484	1.0856	2.1546	3.4007	3.8722	4.6436	4.9322	5.5617	2.4965		2.4788	4.2968	4.9593
H12	3.8668	3.3937	2.1538	1.0860	2.1496	3.3918	5.3527	6.1105	5.9019	4.3024	2.4788		2.4774	4.2923
H13	3.3988	3.8783	3.4027	2.1526	1.0854	2.1533	4.6453	5.7309	4.7209	4.9628	4.2968	2.4774		2.4839
H14	2.1514	3.4019	3.8737	3.3948	2.1544	1.0871	2.6971	3.8945	2.3856	4.2849	4.9593	4.2923	2.4839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.825	C1	C2	H10	118.828
C1	C6	C5	120.102	C1	C6	H14	119.757
C1	C7	O8	124.361	C1	C7	H9	114.682
C2	C1	C6	120.090	C2	C1	C7	119.966
C2	C3	C4	119.978	C2	C3	H11	120.081
C3	C2	H10	121.348	C3	C4	C5	120.328
C3	C4	H12	119.843	C4	C3	H11	119.941
C4	C5	C6	119.677	C4	C5	H13	120.158
C5	C4	H12	119.828	C5	C6	H14	120.141
C6	C1	C7	119.944	C6	C5	H13	120.165
O8	C7	H9	120.957

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CID/cc-pVDZ

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: CID/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)