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	hartrees
Energy at 0K	-344.527560
Energy at 298.15K
HF Energy	-343.430013
Nuclear repulsion energy	320.267528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3076	6.32
2	A'	3221	3067	16.88
3	A'	3210	3057	17.17
4	A'	3198	3046	1.64
5	A'	3186	3034	6.10
6	A'	2962	2821	112.25
7	A'	1802	1716	174.09
8	A'	1696	1616	14.44
9	A'	1678	1598	10.23
10	A'	1562	1487	0.27
11	A'	1520	1448	11.93
12	A'	1450	1380	9.99
13	A'	1367	1302	11.25
14	A'	1330	1267	10.19
15	A'	1253	1194	45.32
16	A'	1220	1162	16.17
17	A'	1205	1148	1.00
18	A'	1125	1072	3.18
19	A'	1065	1015	0.92
20	A'	1026	977	0.16
21	A'	850	809	31.45
22	A'	664	632	22.04
23	A'	633	603	0.71
24	A'	446	425	0.15
25	A'	226	216	8.16
26	A"	1016	968	0.08
27	A"	938	894	0.28
28	A"	927	882	0.26
29	A"	901	858	0.84
30	A"	857	816	0.08
31	A"	743	708	75.03
32	A"	583	555	1.11
33	A"	449	427	4.65
34	A"	406	387	0.10
35	A"	230	219	7.78
36	A"	115	109	5.45

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.034	-0.373
C3	-0.727	-1.731
C4	0.611	-2.147
C5	1.642	-1.205
C6	1.335	0.158
C7	-0.322	2.025
O8	-1.458	2.476
H9	0.556	2.707
H10	-2.065	-0.023
H11	-1.526	-2.470
H12	0.848	-3.210
H13	2.681	-1.530
H14	2.135	0.900

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4021	2.4168	2.7887	2.4211	1.3987	1.4864	2.3966	2.2040	2.1497	3.4054	3.8779	3.4086	2.1596
C2	1.4021		1.3926	2.4197	2.8030	2.4284	2.5013	2.8802	3.4657	1.0882	2.1546	3.4049	3.8917	3.4152
C3	2.4168	1.3926		1.4010	2.4269	2.7966	3.7778	4.2702	4.6194	2.1693	1.0888	2.1605	3.4138	3.8874
C4	2.7887	2.4197	1.4010		1.3969	2.4161	4.2751	5.0649	4.8541	3.4161	2.1614	1.0892	2.1599	3.4069
C5	2.4211	2.8030	2.4269	1.3969		1.3970	3.7804	4.8126	4.0598	3.8910	3.4118	2.1568	1.0887	2.1618
C6	1.3987	2.4284	2.7966	2.4161	1.3970		2.4967	3.6299	2.6655	3.4052	3.8854	3.4031	2.1594	1.0908
C7	1.4864	2.5013	3.7778	4.2751	3.7804	2.4967		1.2220	1.1115	2.6896	4.6539	5.3643	4.6544	2.7022
O8	2.3966	2.8802	4.2702	5.0649	4.8126	3.6299	1.2220		2.0266	2.5724	4.9470	6.1359	5.7608	3.9231
H9	2.2040	3.4657	4.6194	4.8541	4.0598	2.6655	1.1115	2.0266		3.7845	5.5800	5.9241	4.7408	2.3995
H10	2.1497	1.0882	2.1693	3.4161	3.8910	3.4052	2.6896	2.5724	3.7845		2.5055	4.3173	4.9797	4.3001
H11	3.4054	2.1546	1.0888	2.1614	3.4118	3.8854	4.6539	4.9470	5.5800	2.5055		2.4867	4.3109	4.9762
H12	3.8779	3.4049	2.1605	1.0892	2.1568	3.4031	5.3643	6.1359	5.9241	4.3173	2.4867		2.4860	4.3069
H13	3.4086	3.8917	3.4138	2.1599	1.0887	2.1594	4.6544	5.7608	4.7408	4.9797	4.3109	2.4860		2.4916
H14	2.1596	3.4152	3.8874	3.4069	2.1618	1.0908	2.7022	3.9231	2.3995	4.3001	4.9762	4.3069	2.4916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.713	C1	C2	H10	118.817
C1	C6	C5	119.997	C1	C6	H14	119.821
C1	C7	O8	124.183	C1	C7	H9	115.317
C2	C1	C6	120.229	C2	C1	C7	119.949
C2	C3	C4	120.027	C2	C3	H11	120.017
C3	C2	H10	121.470	C3	C4	C5	120.316
C3	C4	H12	119.843	C4	C3	H11	119.956
C4	C5	C6	119.717	C4	C5	H13	120.168
C5	C4	H12	119.841	C5	C6	H14	120.181
C6	C1	C7	119.821	C6	C5	H13	120.114
O8	C7	H9	120.500

All results from a given calculation for C₆H₅CHO (benzaldehyde)

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

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)