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	hartrees
Energy at 0K	-344.575483
Energy at 298.15K
HF Energy	-343.441404
Nuclear repulsion energy	320.538527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3085	7.78
2	A'	3269	3077	17.75
3	A'	3258	3067	17.27
4	A'	3246	3056	1.73
5	A'	3234	3045	6.25
6	A'	3001	2825	116.91
7	A'	1806	1700	175.32
8	A'	1701	1602	14.05
9	A'	1683	1584	9.78
10	A'	1568	1476	0.23
11	A'	1526	1437	9.92
12	A'	1458	1373	9.93
13	A'	1373	1292	11.29
14	A'	1334	1256	9.93
15	A'	1255	1182	44.08
16	A'	1219	1147	14.07
17	A'	1202	1132	1.00
18	A'	1124	1059	2.54
19	A'	1066	1003	0.58
20	A'	1026	965	0.14
21	A'	849	800	31.59
22	A'	663	625	21.51
23	A'	632	595	0.79
24	A'	445	419	0.15
25	A'	225	212	8.07
26	A"	1021	961	0.00
27	A"	957	901	0.14
28	A"	946	891	0.19
29	A"	915	862	0.87
30	A"	866	816	0.05
31	A"	747	704	66.21
32	A"	570	537	0.84
33	A"	447	420	4.07
34	A"	404	380	0.10
35	A"	230	217	7.24
36	A"	114	107	5.33

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.035	-0.372
C3	-0.728	-1.730
C4	0.609	-2.147
C5	1.641	-1.206
C6	1.335	0.157
C7	-0.320	2.025
O8	-1.454	2.478
H9	0.557	2.698
H10	-2.059	-0.024
H11	-1.523	-2.465
H12	0.844	-3.204
H13	2.673	-1.531
H14	2.129	0.895

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4017	2.4161	2.7876	2.4203	1.3983	1.4862	2.3962	2.1960	2.1439	3.3990	3.8704	3.4021	2.1530
C2	1.4017		1.3922	2.4188	2.8022	2.4276	2.5013	2.8810	3.4581	1.0820	2.1493	3.3981	3.8846	3.4079
C3	2.4161	1.3922		1.4005	2.4262	2.7956	3.7772	4.2705	4.6107	2.1641	1.0825	2.1547	3.4071	3.8801
C4	2.7876	2.4188	1.4005		1.3964	2.4150	4.2738	5.0642	4.8446	3.4096	2.1554	1.0828	2.1540	3.4005
C5	2.4203	2.8022	2.4262	1.3964		1.3965	3.7791	4.8114	4.0510	3.8840	3.4050	2.1510	1.0824	2.1570
C6	1.3983	2.4276	2.7956	2.4150	1.3965		2.4955	3.6286	2.6571	3.3985	3.8781	3.3961	2.1540	1.0845
C7	1.4862	2.5013	3.7772	4.2738	3.7791	2.4955		1.2214	1.1057	2.6872	4.6485	5.3566	4.6478	2.6967
O8	2.3962	2.8810	4.2705	5.0642	4.8114	3.6286	1.2214		2.0235	2.5739	4.9439	6.1290	5.7538	3.9169
H9	2.1960	3.4581	4.6107	4.8446	4.0510	2.6571	1.1057	2.0235		3.7751	5.5663	5.9083	4.7283	2.3911
H10	2.1439	1.0820	2.1641	3.4096	3.8840	3.3985	2.6872	2.5739	3.7751		2.4998	4.3058	4.9664	4.2874
H11	3.3990	2.1493	1.0825	2.1554	3.4050	3.8781	4.6485	4.9439	5.5663	2.4998		2.4792	4.2986	4.9626
H12	3.8704	3.3981	2.1547	1.0828	2.1510	3.3961	5.3566	6.1290	5.9083	4.3058	2.4792		2.4787	4.2957
H13	3.4021	3.8846	3.4071	2.1540	1.0824	2.1540	4.6478	5.7538	4.7283	4.9664	4.2986	2.4787		2.4866
H14	2.1530	3.4079	3.8801	3.4005	2.1570	1.0845	2.6967	3.9169	2.3911	4.2874	4.9626	4.2957	2.4866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.711	C1	C2	H10	118.784
C1	C6	C5	120.003	C1	C6	H14	119.731
C1	C7	O8	124.217	C1	C7	H9	115.049
C2	C1	C6	120.227	C2	C1	C7	119.998
C2	C3	C4	120.020	C2	C3	H11	120.054
C3	C2	H10	121.505	C3	C4	C5	120.334
C3	C4	H12	119.835	C4	C3	H11	119.926
C4	C5	C6	119.705	C4	C5	H13	120.154
C5	C4	H12	119.831	C5	C6	H14	120.266
C6	C1	C7	119.775	C6	C5	H13	120.142
O8	C7	H9	120.734

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)