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	hartrees
Energy at 0K	-345.079231
Energy at 298.15K
HF Energy	-345.079231
Nuclear repulsion energy	320.494311

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'	3258	3114	13.70	250.60	0.10	0.18
2	A'	3249	3106	12.57	30.58	0.29	0.44
3	A'	3238	3096	10.72	80.33	0.74	0.85
4	A'	3226	3084	1.34	73.36	0.72	0.84
5	A'	3213	3072	4.95	44.83	0.46	0.63
6	A'	2995	2863	113.58	121.47	0.29	0.45
7	A'	1741	1664	176.02	69.72	0.32	0.49
8	A'	1689	1614	37.06	98.95	0.51	0.67
9	A'	1665	1591	29.66	20.87	0.47	0.64
10	A'	1561	1492	0.33	0.95	0.22	0.36
11	A'	1521	1454	18.44	2.46	0.29	0.45
12	A'	1448	1384	6.35	4.94	0.56	0.72
13	A'	1412	1350	3.18	0.94	0.74	0.85
14	A'	1378	1317	14.73	2.15	0.57	0.73
15	A'	1275	1219	63.00	22.46	0.26	0.42
16	A'	1230	1176	10.71	4.98	0.23	0.38
17	A'	1226	1172	7.65	9.95	0.55	0.71
18	A'	1132	1082	5.54	0.64	0.37	0.54
19	A'	1072	1024	2.41	7.43	0.13	0.23
20	A'	1044	998	0.59	28.94	0.11	0.20
21	A'	862	824	26.52	11.69	0.16	0.28
22	A'	674	644	26.09	3.38	0.40	0.57
23	A'	649	620	0.48	5.41	0.75	0.86
24	A'	456	436	0.08	6.42	0.36	0.53
25	A'	221	211	9.05	0.96	0.59	0.74
26	A"	1065	1018	1.52	4.01	0.75	0.86
27	A"	1046	1000	1.63	3.53	0.75	0.86
28	A"	1030	985	0.09	0.02	0.75	0.86
29	A"	972	929	1.28	0.52	0.75	0.86
30	A"	896	856	0.07	4.13	0.75	0.86
31	A"	787	753	55.87	1.49	0.75	0.86
32	A"	727	695	36.78	0.20	0.75	0.86
33	A"	480	459	7.86	0.39	0.75	0.86
34	A"	428	409	0.12	0.05	0.75	0.86
35	A"	247	237	9.53	1.68	0.75	0.86
36	A"	130	124	5.02	2.08	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.035	-0.370
C3	-0.732	-1.727
C4	0.603	-2.146
C5	1.638	-1.207
C6	1.335	0.154
C7	-0.308	2.013
O8	-1.453	2.485
H9	0.570	2.684
H10	-2.061	-0.015
H11	-1.530	-2.463
H12	0.837	-3.206
H13	2.671	-1.536
H14	2.132	0.894

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4029	2.4181	2.7890	2.4215	1.4009	1.4685	2.3977	2.1825	2.1441	3.4031	3.8743	3.4058	2.1551
C2	1.4029		1.3908	2.4163	2.8006	2.4276	2.4912	2.8849	3.4498	1.0851	2.1504	3.3980	3.8853	3.4096
C3	2.4181	1.3908		1.3998	2.4265	2.7955	3.7643	4.2731	4.5995	2.1668	1.0848	2.1561	3.4090	3.8825
C4	2.7890	2.4163	1.3998		1.3970	2.4134	4.2575	5.0664	4.8300	3.4112	2.1569	1.0853	2.1559	3.4023
C5	2.4215	2.8006	2.4265	1.3970		1.3936	3.7619	4.8141	4.0346	3.8853	3.4076	2.1533	1.0847	2.1578
C6	1.4009	2.4276	2.7955	2.4134	1.3936		2.4815	3.6340	2.6436	3.4002	3.8803	3.3962	2.1538	1.0871
C7	1.4685	2.4912	3.7643	4.2575	3.7619	2.4815		1.2379	1.1050	2.6804	4.6392	5.3428	4.6336	2.6843
O8	2.3977	2.8849	4.2731	5.0664	4.8141	3.6340	1.2379		2.0321	2.5728	4.9477	6.1337	5.7593	3.9216
H9	2.1825	3.4498	4.5995	4.8300	4.0346	2.6436	1.1050	2.0321		3.7689	5.5584	5.8958	4.7141	2.3759
H10	2.1441	1.0851	2.1668	3.4112	3.8853	3.4002	2.6804	2.5728	3.7689		2.5040	4.3099	4.9701	4.2898
H11	3.4031	2.1504	1.0848	2.1569	3.4076	3.8803	4.6392	4.9477	5.5584	2.5040		2.4812	4.3024	4.9673
H12	3.8743	3.3980	2.1561	1.0853	2.1533	3.3962	5.3428	6.1337	5.8958	4.3099	2.4812		2.4805	4.2991
H13	3.4058	3.8853	3.4090	2.1559	1.0847	2.1538	4.6336	5.7593	4.7141	4.9701	4.3024	2.4805		2.4887
H14	2.1551	3.4096	3.8825	3.4023	2.1578	1.0871	2.6843	3.9216	2.3759	4.2898	4.9673	4.2991	2.4887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.888	C1	C2	H10	118.472
C1	C6	C5	120.113	C1	C6	H14	119.509
C1	C7	O8	124.517	C1	C7	H9	115.281
C2	C1	C6	119.955	C2	C1	C7	120.338
C2	C3	C4	119.963	C2	C3	H11	120.091
C3	C2	H10	121.640	C3	C4	C5	120.362
C3	C4	H12	119.830	C4	C3	H11	119.946
C4	C5	C6	119.720	C4	C5	H13	120.096
C5	C4	H12	119.808	C5	C6	H14	120.378
C6	C1	C7	119.707	C6	C5	H13	120.184
O8	C7	H9	120.203

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.026
2	C	-0.141
3	C	-0.176
4	C	-0.152
5	C	-0.176
6	C	-0.169
7	C	0.169
8	O	-0.411
9	H	0.144
10	H	0.210
11	H	0.182
12	H	0.181
13	H	0.180
14	H	0.183

	x	y	z	Total
	2.539	-2.647	0.000	3.668
CHELPG
AIM
ESP

	x	y	z
x	12.367	-1.265	0.000
y	-1.265	14.580	0.000
z	0.000	0.000	3.484

<r²>	262.043
(<r²>)^1/2	16.188

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)