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	hartrees
Energy at 0K	-344.680389
Energy at 298.15K
HF Energy	-343.536883
Nuclear repulsion energy	321.158314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3248	3248
2	A'	3241	3241
3	A'	3232	3232
4	A'	3222	3222
5	A'	3210	3210
6	A'	2965	2965
7	A'	1743	1743
8	A'	1651	1651
9	A'	1635	1635
10	A'	1530	1530
11	A'	1494	1494
12	A'	1457	1457
13	A'	1433	1433
14	A'	1344	1344
15	A'	1239	1239
16	A'	1202	1202
17	A'	1195	1195
18	A'	1109	1109
19	A'	1048	1048
20	A'	1004	1004
21	A'	839	839
22	A'	661	661
23	A'	624	624
24	A'	439	439
25	A'	220	220
26	A"	968	968
27	A"	776	776
28	A"	725	725
29	A"	685	685
30	A"	621	621
31	A"	610	610
32	A"	148	148
33	A"	124i	124i
34	A"	336i	336i
35	A"	416i	416i
36	A"	1811i	1811i

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.043	-0.362
C3	-0.750	-1.720
C4	0.578	-2.152
C5	1.617	-1.224
C6	1.328	0.138
C7	-0.286	2.021
O8	-1.403	2.508
H9	0.610	2.670
H10	-2.066	-0.005
H11	-1.553	-2.447
H12	0.801	-3.212
H13	2.646	-1.561
H14	2.130	0.869

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3983	2.4081	2.7817	2.4139	1.3964	1.4804	2.3936	2.1881	2.1445	3.3917	3.8648	3.3967	2.1510
C2	1.3983		1.3889	2.4153	2.7963	2.4240	2.5006	2.8923	3.4538	1.0832	2.1459	3.3949	3.8792	3.4039
C3	2.4081	1.3889		1.3966	2.4182	2.7875	3.7693	4.2775	4.5955	2.1613	1.0831	2.1525	3.3993	3.8725
C4	2.7817	2.4153	1.3966		1.3933	2.4101	4.2619	5.0637	4.8224	3.4060	2.1509	1.0832	2.1504	3.3969
C5	2.4139	2.7963	2.4182	1.3933		1.3920	3.7618	4.8005	4.0217	3.8793	3.3973	2.1493	1.0829	2.1550
C6	1.3964	2.4240	2.7875	2.4101	1.3920		2.4806	3.6163	2.6318	3.3976	3.8706	3.3915	2.1504	1.0850
C7	1.4804	2.5006	3.7693	4.2619	3.7618	2.4806		1.2183	1.1069	2.6970	4.6438	5.3451	4.6296	2.6768
O8	2.3936	2.8923	4.2775	5.0637	4.8005	3.6163	1.2183		2.0202	2.5990	4.9566	6.1300	5.7405	3.8946
H9	2.1881	3.4538	4.5955	4.8224	4.0217	2.6318	1.1069	2.0202		3.7843	5.5551	5.8853	4.6956	2.3562
H10	2.1445	1.0832	2.1613	3.4060	3.8793	3.3976	2.6970	2.5990	3.7843		2.4948	4.3017	4.9622	4.2863
H11	3.3917	2.1459	1.0831	2.1509	3.3973	3.8706	4.6438	4.9566	5.5551	2.4948		2.4751	4.2907	4.9556
H12	3.8648	3.3949	2.1525	1.0832	2.1493	3.3915	5.3451	6.1300	5.8853	4.3017	2.4751		2.4753	4.2924
H13	3.3967	3.8792	3.3993	2.1504	1.0829	2.1504	4.6296	5.7405	4.6956	4.9622	4.2907	2.4753		2.4851
H14	2.1510	3.4039	3.8725	3.3969	2.1550	1.0850	2.6768	3.8946	2.3562	4.2863	4.9556	4.2924	2.4851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.533	C1	C2	H10	119.035
C1	C6	C5	119.924	C1	C6	H14	119.662
C1	C7	O8	124.696	C1	C7	H9	114.735
C2	C1	C6	120.303	C2	C1	C7	120.577
C2	C3	C4	120.248	C2	C3	H11	119.968
C3	C2	H10	121.433	C3	C4	C5	120.163
C3	C4	H12	119.932	C4	C3	H11	119.784
C4	C5	C6	119.829	C4	C5	H13	120.030
C5	C4	H12	119.905	C5	C6	H14	120.414
C6	C1	C7	119.119	C6	C5	H13	120.141
O8	C7	H9	120.569

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: ROMP2/TZVP

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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Number	Element	Mulliken
1	C	0.204
2	C	-0.190
3	C	-0.068
4	C	-0.109
5	C	-0.095
6	C	-0.190
7	C	0.121
8	O	-0.392
9	H	0.061
10	H	0.155
11	H	0.126
12	H	0.126
13	H	0.123
14	H	0.130

<r²>	262.361
(<r²>)^1/2	16.198

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: ROMP2/TZVP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)