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	hartrees
Energy at 0K	-344.333891
Energy at 298.15K
HF Energy	-343.461055
Nuclear repulsion energy	321.630260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3089	4.98
2	A'	3342	3080	11.13
3	A'	3330	3069	13.54
4	A'	3316	3057	2.14
5	A'	3306	3048	3.59
6	A'	3075	2835	111.68
7	A'	1932	1781	264.86
8	A'	1760	1623	16.60
9	A'	1741	1605	7.60
10	A'	1604	1478	0.37
11	A'	1559	1437	11.51
12	A'	1488	1372	16.80
13	A'	1394	1285	11.59
14	A'	1363	1257	12.52
15	A'	1290	1189	50.34
16	A'	1234	1138	10.04
17	A'	1213	1118	1.64
18	A'	1145	1056	3.55
19	A'	1093	1007	1.40
20	A'	1055	973	0.14
21	A'	875	807	34.58
22	A'	684	631	25.96
23	A'	649	598	0.89
24	A'	458	423	0.09
25	A'	231	213	8.46
26	A"	1100	1014	0.01
27	A"	1063	980	0.01
28	A"	1054	972	0.09
29	A"	997	919	1.47
30	A"	922	850	0.03
31	A"	799	737	58.24
32	A"	714	658	13.52
33	A"	490	451	7.17
34	A"	437	402	0.07
35	A"	249	229	8.55
36	A"	126	116	5.02

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.034	-0.368
C3	-0.733	-1.723
C4	0.599	-2.143
C5	1.631	-1.208
C6	1.329	0.152
C7	-0.318	2.025
O8	-1.430	2.474
H9	0.568	2.693
H10	-2.060	-0.017
H11	-1.533	-2.458
H12	0.831	-3.204
H13	2.665	-1.537
H14	2.128	0.888

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3977	2.4106	2.7812	2.4148	1.3940	1.4861	2.3787	2.1943	2.1430	3.3964	3.8673	3.3993	2.1516
C2	1.3977		1.3882	2.4115	2.7934	2.4188	2.4973	2.8695	3.4541	1.0848	2.1487	3.3941	3.8789	3.4024
C3	2.4106	1.3882		1.3968	2.4194	2.7871	3.7709	4.2547	4.6036	2.1613	1.0857	2.1541	3.4033	3.8743
C4	2.7812	2.4115	1.3968		1.3922	2.4079	4.2673	5.0430	4.8357	3.4043	2.1549	1.0861	2.1529	3.3953
C5	2.4148	2.7934	2.4194	1.3922		1.3929	3.7746	4.7879	4.0430	3.8780	3.4013	2.1498	1.0855	2.1548
C6	1.3940	2.4188	2.7871	2.4079	1.3929		2.4940	3.6060	2.6525	3.3931	3.8728	3.3922	2.1536	1.0872
C7	1.4861	2.4973	3.7709	4.2673	3.7746	2.4940		1.1991	1.1093	2.6840	4.6442	5.3534	4.6461	2.6975
O8	2.3787	2.8695	4.2547	5.0430	4.7879	3.6060	1.1991		2.0093	2.5697	4.9329	6.1115	5.7322	3.8956
H9	2.1943	3.4541	4.6036	4.8357	4.0430	2.6525	1.1093	2.0093		3.7747	5.5623	5.9024	4.7214	2.3858
H10	2.1430	1.0848	2.1613	3.4043	3.8780	3.3931	2.6840	2.5697	3.7747		2.4969	4.3029	4.9635	4.2853
H11	3.3964	2.1487	1.0857	2.1549	3.4013	3.8728	4.6442	4.9329	5.5623	2.4969		2.4791	4.2974	4.9600
H12	3.8673	3.3941	2.1541	1.0861	2.1498	3.3922	5.3534	6.1115	5.9024	4.3029	2.4791		2.4777	4.2929
H13	3.3993	3.8789	3.4033	2.1529	1.0855	2.1536	4.6461	5.7322	4.7214	4.9635	4.2974	2.4777		2.4843
H14	2.1516	3.4024	3.8743	3.3953	2.1548	1.0872	2.6975	3.8956	2.3858	4.2853	4.9600	4.2929	2.4843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.827	C1	C2	H10	118.819
C1	C6	C5	120.103	C1	C6	H14	119.755
C1	C7	O8	124.366	C1	C7	H9	114.668
C2	C1	C6	120.092	C2	C1	C7	119.958
C2	C3	C4	119.972	C2	C3	H11	120.085
C3	C2	H10	121.354	C3	C4	C5	120.335
C3	C4	H12	119.840	C4	C3	H11	119.943
C4	C5	C6	119.672	C4	C5	H13	120.160
C5	C4	H12	119.825	C5	C6	H14	120.143
C6	C1	C7	119.951	C6	C5	H13	120.168
O8	C7	H9	120.966

All results from a given calculation for C₆H₅CHO (benzaldehyde)

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

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)