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	hartrees
Energy at 0K	-343.552218
Energy at 298.15K
HF Energy	-343.552218
Nuclear repulsion energy	321.371499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3255	3255	8.32	219.08	0.10	0.19
2	A'	3246	3246	4.68	22.63	0.34	0.51
3	A'	3236	3236	5.63	74.29	0.73	0.84
4	A'	3226	3226	0.65	63.38	0.73	0.84
5	A'	3211	3211	2.79	44.94	0.46	0.63
6	A'	2961	2961	121.98	110.97	0.29	0.46
7	A'	1765	1765	133.63	50.81	0.33	0.50
8	A'	1670	1670	19.85	69.35	0.53	0.70
9	A'	1652	1652	15.97	14.67	0.55	0.71
10	A'	1561	1561	0.63	1.20	0.22	0.36
11	A'	1527	1527	18.03	1.05	0.23	0.38
12	A'	1455	1455	2.35	4.52	0.70	0.82
13	A'	1389	1389	14.07	2.57	0.73	0.84
14	A'	1339	1339	5.60	0.62	0.36	0.53
15	A'	1258	1258	32.94	13.73	0.38	0.55
16	A'	1242	1242	3.87	5.85	0.59	0.75
17	A'	1234	1234	49.16	16.64	0.23	0.38
18	A'	1131	1131	6.32	0.43	0.50	0.67
19	A'	1073	1073	5.10	0.06	0.44	0.61
20	A'	1051	1051	0.15	33.02	0.12	0.21
21	A'	858	858	32.74	10.20	0.18	0.31
22	A'	685	685	23.69	2.66	0.42	0.59
23	A'	665	665	0.63	4.92	0.75	0.86
24	A'	456	456	0.03	5.03	0.34	0.51
25	A'	225	225	8.68	0.62	0.58	0.74
26	A"	1094	1094	1.74	7.67	0.75	0.86
27	A"	1072	1072	0.22	1.09	0.75	0.86
28	A"	1049	1049	0.12	0.01	0.75	0.86
29	A"	984	984	1.76	0.82	0.75	0.86
30	A"	903	903	0.12	5.20	0.75	0.86
31	A"	797	797	40.55	1.87	0.75	0.86
32	A"	743	743	63.57	0.49	0.75	0.86
33	A"	488	488	12.05	0.44	0.75	0.86
34	A"	436	436	0.00	0.04	0.75	0.86
35	A"	256	256	10.04	1.52	0.75	0.86
36	A"	140	140	2.41	2.75	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.576
C2	-1.013	-0.384
C3	-0.688	-1.733
C4	0.652	-2.123
C5	1.665	-1.166
C6	1.339	0.187
C7	-0.371	2.006
O8	-1.527	2.422
H9	0.497	2.691
H10	-2.042	-0.045
H11	-1.470	-2.482
H12	0.907	-3.176
H13	2.703	-1.475
H14	2.120	0.940

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3956	2.4093	2.7767	2.4096	1.3940	1.4778	2.3965	2.1727	2.1343	3.3931	3.8602	3.3930	2.1510
C2	1.3956		1.3878	2.4082	2.7904	2.4201	2.4751	2.8530	3.4257	1.0834	2.1475	3.3891	3.8734	3.4015
C3	2.4093	1.3878		1.3961	2.4211	2.7918	3.7529	4.2394	4.5800	2.1645	1.0830	2.1514	3.4013	3.8772
C4	2.7767	2.4082	1.3961		1.3941	2.4098	4.2544	5.0412	4.8166	3.4031	2.1527	1.0835	2.1510	3.3969
C5	2.4096	2.7904	2.4211	1.3941		1.3913	3.7692	4.8029	4.0296	3.8734	3.4009	2.1488	1.0829	2.1544
C6	1.3940	2.4201	2.7918	2.4098	1.3913		2.4965	3.6348	2.6417	3.3886	3.8747	3.3905	2.1502	1.0855
C7	1.4778	2.4751	3.7529	4.2544	3.7692	2.4965		1.2293	1.1053	2.6456	4.6212	5.3378	4.6441	2.7091
O8	2.3965	2.8530	4.2394	5.0412	4.8029	3.6348	1.2293		2.0422	2.5199	4.9049	6.1052	5.7521	3.9369
H9	2.1727	3.4257	4.5800	4.8166	4.0296	2.6417	1.1053	2.0422		3.7322	5.5345	5.8814	4.7138	2.3870
H10	2.1343	1.0834	2.1645	3.4031	3.8734	3.3886	2.6456	2.5199	3.7322		2.5039	4.3021	4.9563	4.2769
H11	3.3931	2.1475	1.0830	2.1527	3.4009	3.8747	4.6212	4.9049	5.5345	2.5039		2.4770	4.2934	4.9601
H12	3.8602	3.3891	2.1514	1.0835	2.1488	3.3905	5.3378	6.1052	5.8814	4.3021	2.4770		2.4738	4.2914
H13	3.3930	3.8734	3.4013	2.1510	1.0829	2.1502	4.6441	5.7521	4.7138	4.9563	4.2934	2.4738		2.4846
H14	2.1510	3.4015	3.8772	3.3969	2.1544	1.0855	2.7091	3.9369	2.3870	4.2769	4.9601	4.2914	2.4846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.897	C1	C2	H10	118.297
C1	C6	C5	119.791	C1	C6	H14	119.833
C1	C7	O8	124.312	C1	C7	H9	113.738
C2	C1	C6	120.352	C2	C1	C7	118.915
C2	C3	C4	119.773	C2	C3	H11	120.215
C3	C2	H10	121.806	C3	C4	C5	120.388
C3	C4	H12	119.846	C4	C3	H11	120.012
C4	C5	C6	119.800	C4	C5	H13	120.023
C5	C4	H12	119.767	C5	C6	H14	120.377
C6	C1	C7	120.733	C6	C5	H13	120.177
O8	C7	H9	121.949

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: wB97X-D/3-21G

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	-0.139
2	C	-0.187
3	C	-0.218
4	C	-0.208
5	C	-0.215
6	C	-0.217
7	C	0.277
8	O	-0.446
9	H	0.184
10	H	0.252
11	H	0.231
12	H	0.231
13	H	0.229
14	H	0.227

	x	y	z	Total
	2.286	-2.117	0.000	3.115
CHELPG
AIM
ESP

	x	y	z
x	11.697	-1.023	0.000
y	-1.023	13.379	0.000
z	0.000	0.000	2.829

<r²>	260.340
(<r²>)^1/2	16.135

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)