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	hartrees
Energy at 0K	-345.207455
Energy at 298.15K
HF Energy	-345.207455
Nuclear repulsion energy	321.551437

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'	3237	3089	9.22	224.35	0.11	0.20
2	A'	3231	3083	11.36	73.85	0.15	0.27
3	A'	3221	3074	11.02	84.77	0.75	0.86
4	A'	3209	3063	1.16	77.95	0.72	0.84
5	A'	3197	3051	4.57	48.45	0.41	0.58
6	A'	2923	2790	127.66	122.72	0.30	0.46
7	A'	1834	1750	235.39	79.47	0.34	0.51
8	A'	1681	1604	28.01	79.49	0.52	0.69
9	A'	1664	1588	10.95	8.99	0.55	0.71
10	A'	1541	1470	0.93	1.10	0.27	0.43
11	A'	1503	1435	13.52	1.13	0.29	0.44
12	A'	1435	1369	9.32	4.07	0.71	0.83
13	A'	1397	1333	6.25	0.86	0.70	0.82
14	A'	1340	1279	15.92	1.67	0.48	0.65
15	A'	1246	1189	61.42	23.78	0.26	0.41
16	A'	1194	1139	15.20	6.33	0.21	0.35
17	A'	1189	1135	3.47	9.06	0.67	0.81
18	A'	1111	1061	5.73	0.83	0.23	0.38
19	A'	1058	1009	1.92	12.82	0.11	0.20
20	A'	1021	975	0.18	21.05	0.10	0.18
21	A'	850	811	30.89	9.62	0.15	0.26
22	A'	664	633	23.59	2.86	0.37	0.54
23	A'	628	599	0.53	5.34	0.75	0.86
24	A'	445	424	0.16	5.43	0.36	0.53
25	A'	218	208	8.06	0.59	0.55	0.71
26	A"	1041	993	0.32	7.12	0.75	0.86
27	A"	1017	970	0.00	0.14	0.75	0.86
28	A"	995	950	0.09	0.01	0.75	0.86
29	A"	946	902	1.61	0.88	0.75	0.86
30	A"	872	832	0.04	4.93	0.75	0.86
31	A"	766	731	46.11	1.60	0.75	0.86
32	A"	707	675	21.19	0.19	0.75	0.86
33	A"	464	443	4.66	0.42	0.75	0.86
34	A"	418	399	0.13	0.03	0.75	0.86
35	A"	240	229	7.14	1.22	0.75	0.86
36	A"	125	120	4.08	2.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.035	-0.367
C3	-0.736	-1.721
C4	0.596	-2.141
C5	1.630	-1.208
C6	1.331	0.150
C7	-0.311	2.016
O8	-1.431	2.478
H9	0.581	2.681
H10	-2.059	-0.007
H11	-1.536	-2.456
H12	0.827	-3.202
H13	2.663	-1.540
H14	2.128	0.890

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3987	2.4101	2.7792	2.4144	1.3965	1.4756	2.3821	2.1867	2.1396	3.3967	3.8655	3.4001	2.1515
C2	1.3987		1.3870	2.4096	2.7943	2.4217	2.4908	2.8724	3.4507	1.0858	2.1483	3.3920	3.8800	3.4038
C3	2.4101	1.3870		1.3962	2.4208	2.7881	3.7616	4.2564	4.5958	2.1659	1.0859	2.1531	3.4042	3.8760
C4	2.7792	2.4096	1.3962		1.3929	2.4061	4.2548	5.0440	4.8226	3.4065	2.1543	1.0863	2.1533	3.3966
C5	2.4144	2.7943	2.4208	1.3929		1.3903	3.7628	4.7909	4.0282	3.8797	3.4025	2.1501	1.0857	2.1564
C6	1.3965	2.4217	2.7881	2.4061	1.3903		2.4853	3.6121	2.6401	3.3937	3.8740	3.3901	2.1523	1.0879
C7	1.4756	2.4908	3.7616	4.2548	3.7628	2.4853		1.2119	1.1130	2.6739	4.6370	5.3411	4.6359	2.6861
O8	2.3821	2.8724	4.2564	5.0440	4.7909	3.6121	1.2119		2.0228	2.5628	4.9352	6.1126	5.7367	3.8973
H9	2.1867	3.4507	4.5958	4.8226	4.0282	2.6401	1.1130	2.0228		3.7684	5.5568	5.8891	4.7071	2.3667
H10	2.1396	1.0858	2.1659	3.4065	3.8797	3.3937	2.6739	2.5628	3.7684		2.5049	4.3061	4.9654	4.2824
H11	3.3967	2.1483	1.0859	2.1543	3.4025	3.8740	4.6370	4.9352	5.5568	2.5049		2.4774	4.2977	4.9619
H12	3.8655	3.3920	2.1531	1.0863	2.1501	3.3901	5.3411	6.1126	5.8891	4.3061	2.4774		2.4771	4.2945
H13	3.4001	3.8800	3.4042	2.1533	1.0857	2.1523	4.6359	5.7367	4.7071	4.9654	4.2977	2.4771		2.4886
H14	2.1515	3.4038	3.8760	3.3966	2.1564	1.0879	2.6861	3.8973	2.3667	4.2824	4.9619	4.2945	2.4886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.809	C1	C2	H10	118.357
C1	C6	C5	120.074	C1	C6	H14	119.472
C1	C7	O8	124.555	C1	C7	H9	114.564
C2	C1	C6	120.081	C2	C1	C7	120.107
C2	C3	C4	119.946	C2	C3	H11	120.132
C3	C2	H10	121.833	C3	C4	C5	120.443
C3	C4	H12	119.780	C4	C3	H11	119.923
C4	C5	C6	119.647	C4	C5	H13	120.113
C5	C4	H12	119.777	C5	C6	H14	120.454
C6	C1	C7	119.812	C6	C5	H13	120.240
O8	C7	H9	120.881

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HSEh1PBE/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	-0.001
2	C	-0.114
3	C	-0.127
4	C	-0.111
5	C	-0.128
6	C	-0.139
7	C	0.259
8	O	-0.418
9	H	0.087
10	H	0.156
11	H	0.135
12	H	0.134
13	H	0.134
14	H	0.132

	x	y	z	Total
	2.229	-2.399	0.000	3.275
CHELPG
AIM
ESP

	x	y	z
x	12.502	-1.105	0.000
y	-1.105	14.824	0.000
z	0.000	0.000	3.948

<r²>	260.259
(<r²>)^1/2	16.133

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)