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	hartrees
Energy at 0K	-342.124875
Energy at 298.15K
HF Energy	-341.510102
Nuclear repulsion energy	321.336350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3074	8.90
2	A'	3293	3064	9.00
3	A'	3282	3054	9.77
4	A'	3270	3043	0.95
5	A'	3254	3028	5.11
6	A'	3061	2848	108.76
7	A'	1810	1685	118.29
8	A'	1706	1588	11.22
9	A'	1685	1568	10.22
10	A'	1603	1492	1.94
11	A'	1567	1458	13.39
12	A'	1502	1397	5.00
13	A'	1432	1332	14.89
14	A'	1323	1231	3.78
15	A'	1285	1196	9.02
16	A'	1266	1178	55.23
17	A'	1233	1147	3.04
18	A'	1153	1073	2.67
19	A'	1097	1021	4.23
20	A'	1069	995	0.37
21	A'	870	809	33.84
22	A'	699	651	25.29
23	A'	681	633	1.53
24	A'	463	431	0.01
25	A'	231	215	9.13
26	A"	1101	1025	0.61
27	A"	1042	970	0.13
28	A"	1034	962	0.11
29	A"	982	914	1.81
30	A"	916	852	0.11
31	A"	795	739	75.64
32	A"	735	684	23.18
33	A"	493	459	11.09
34	A"	443	412	0.00
35	A"	255	237	10.59
36	A"	135	126	3.81

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.013	-0.385
C3	-0.687	-1.735
C4	0.654	-2.126
C5	1.666	-1.167
C6	1.337	0.186
C7	-0.372	2.012
O8	-1.527	2.423
H9	0.482	2.702
H10	-2.040	-0.051
H11	-1.467	-2.481
H12	0.909	-3.176
H13	2.701	-1.474
H14	2.118	0.936

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3954	2.4097	2.7794	2.4107	1.3926	1.4847	2.3972	2.1804	2.1336	3.3902	3.8596	3.3905	2.1483
C2	1.3954		1.3884	2.4104	2.7905	2.4183	2.4816	2.8546	3.4293	1.0801	2.1449	3.3884	3.8703	3.3978
C3	2.4097	1.3884		1.3971	2.4201	2.7905	3.7603	4.2416	4.5876	2.1600	1.0799	2.1502	3.3982	3.8729
C4	2.7794	2.4104	1.3971		1.3937	2.4112	4.2640	5.0450	4.8308	3.4007	2.1509	1.0802	2.1485	3.3942
C5	2.4107	2.7905	2.4201	1.3937		1.3931	3.7769	4.8048	4.0462	3.8702	3.3973	2.1466	1.0799	2.1518
C6	1.3926	2.4183	2.7905	2.4112	1.3931		2.5013	3.6341	2.6567	3.3852	3.8704	3.3896	2.1488	1.0824
C7	1.4847	2.4816	3.7603	4.2640	3.7769	2.5013		1.2258	1.0973	2.6529	4.6251	5.3442	4.6476	2.7124
O8	2.3972	2.8546	4.2416	5.0450	4.8048	3.6341	1.2258		2.0283	2.5262	4.9044	6.1058	5.7502	3.9364
H9	2.1804	3.4293	4.5876	4.8308	4.0462	2.6567	1.0973	2.0283		3.7328	5.5371	5.8931	4.7287	2.4067
H10	2.1336	1.0801	2.1600	3.4007	3.8702	3.3852	2.6529	2.5262	3.7328		2.4969	4.2965	4.9500	4.2730
H11	3.3902	2.1449	1.0799	2.1509	3.3973	3.8704	4.6251	4.9044	5.5371	2.4969		2.4753	4.2885	4.9528
H12	3.8596	3.3884	2.1502	1.0802	2.1466	3.3896	5.3442	6.1058	5.8931	4.2965	2.4753		2.4721	4.2864
H13	3.3905	3.8703	3.3982	2.1485	1.0799	2.1488	4.6476	5.7502	4.7287	4.9500	4.2885	2.4721		2.4799
H14	2.1483	3.3978	3.8729	3.3942	2.1518	1.0824	2.7124	3.9364	2.4067	4.2730	4.9528	4.2864	2.4799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.904	C1	C2	H10	118.502
C1	C6	C5	119.856	C1	C6	H14	119.930
C1	C7	O8	124.072	C1	C7	H9	114.390
C2	C1	C6	120.315	C2	C1	C7	118.960
C2	C3	C4	119.844	C2	C3	H11	120.164
C3	C2	H10	121.594	C3	C4	C5	120.264
C3	C4	H12	119.893	C4	C3	H11	119.992
C4	C5	C6	119.816	C4	C5	H13	120.055
C5	C4	H12	119.843	C5	C6	H14	120.213
C6	C1	C7	120.725	C6	C5	H13	120.129
O8	C7	H9	121.537

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CID/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)