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	hartrees
Energy at 0K	-344.577586
Energy at 298.15K
HF Energy	-343.458019
Nuclear repulsion energy	319.044781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3106	5.62
2	A'	3238	3098	12.66
3	A'	3226	3087	14.24
4	A'	3214	3075	1.67
5	A'	3204	3065	4.06
6	A'	2965	2837	115.06
7	A'	1857	1776	167.58
8	A'	1692	1619	8.24
9	A'	1674	1601	5.37
10	A'	1545	1479	0.37
11	A'	1502	1437	8.74
12	A'	1438	1375	15.21
13	A'	1347	1288	4.61
14	A'	1333	1275	14.34
15	A'	1247	1193	42.73
16	A'	1192	1140	5.41
17	A'	1176	1125	0.67
18	A'	1105	1058	3.62
19	A'	1054	1009	1.59
20	A'	1018	974	0.19
21	A'	844	807	32.42
22	A'	660	631	20.52
23	A'	624	597	0.66
24	A'	441	422	0.12
25	A'	223	213	7.27
26	A"	1035	990	0.09
27	A"	990	947	0.05
28	A"	981	938	0.03
29	A"	932	891	1.14
30	A"	872	835	0.03
31	A"	753	720	60.37
32	A"	654	626	4.54
33	A"	463	443	6.43
34	A"	412	394	0.04
35	A"	236	226	7.06
36	A"	119	114	3.88

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.042	-0.370
C3	-0.737	-1.737
C4	0.605	-2.161
C5	1.643	-1.216
C6	1.340	0.155
C7	-0.321	2.040
O8	-1.445	2.491
H9	0.573	2.715
H10	-2.077	-0.017
H11	-1.544	-2.478
H12	0.840	-3.231
H13	2.687	-1.548
H14	2.145	0.899

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4083	2.4290	2.8046	2.4332	1.4050	1.4968	2.3972	2.2123	2.1606	3.4234	3.9002	3.4264	2.1692
C2	1.4083		1.3999	2.4326	2.8153	2.4384	2.5155	2.8892	3.4817	1.0944	2.1666	3.4240	3.9105	3.4302
C3	2.4290	1.3999		1.4079	2.4370	2.8091	3.7994	4.2862	4.6401	2.1802	1.0954	2.1728	3.4300	3.9059
C4	2.8046	2.4326	1.4079		1.4036	2.4292	4.3015	5.0832	4.8754	3.4340	2.1724	1.0956	2.1707	3.4256
C5	2.4332	2.8153	2.4370	1.4036		1.4044	3.8028	4.8250	4.0741	3.9095	3.4280	2.1688	1.0952	2.1742
C6	1.4050	2.4384	2.8091	2.4292	1.4044		2.5121	3.6346	2.6722	3.4213	3.9045	3.4222	2.1713	1.0968
C7	1.4968	2.5155	3.7994	4.3015	3.8028	2.5121		1.2111	1.1198	2.7047	4.6803	5.3970	4.6818	2.7170
O8	2.3972	2.8892	4.2862	5.0832	4.8250	3.6346	1.2111		2.0302	2.5861	4.9695	6.1610	5.7779	3.9270
H9	2.2123	3.4817	4.6401	4.8754	4.0741	2.6722	1.1198	2.0302		3.8059	5.6073	5.9514	4.7579	2.4016
H10	2.1606	1.0944	2.1802	3.4340	3.9095	3.4213	2.7047	2.5861	3.8059		2.5181	4.3407	5.0047	4.3207
H11	3.4234	2.1666	1.0954	2.1724	3.4280	3.9045	4.6803	4.9695	5.6073	2.5181		2.5002	4.3324	5.0013
H12	3.9002	3.4240	2.1728	1.0956	2.1688	3.4222	5.3970	6.1610	5.9514	4.3407	2.5002		2.4991	4.3313
H13	3.4264	3.9105	3.4300	2.1707	1.0952	2.1713	4.6818	5.7779	4.7579	5.0047	4.3324	2.4991		2.5062
H14	2.1692	3.4302	3.9059	3.4256	2.1742	1.0968	2.7170	3.9270	2.4016	4.3207	5.0013	4.3313	2.5062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.760	C1	C2	H10	118.852
C1	C6	C5	120.021	C1	C6	H14	119.732
C1	C7	O8	124.227	C1	C7	H9	114.679
C2	C1	C6	120.165	C2	C1	C7	119.939
C2	C3	C4	120.083	C2	C3	H11	120.024
C3	C2	H10	121.388	C3	C4	C5	120.182
C3	C4	H12	119.917	C4	C3	H11	119.892
C4	C5	C6	119.789	C4	C5	H13	120.108
C5	C4	H12	119.901	C5	C6	H14	120.247
C6	C1	C7	119.895	C6	C5	H13	120.103
O8	C7	H9	121.094

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)