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	hartrees
Energy at 0K	-343.293370
Energy at 298.15K
HF Energy	-343.293370
Nuclear repulsion energy	321.369673

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'	3245	3126	10.05	229.16	0.10	0.18
2	A'	3236	3117	6.60	19.82	0.50	0.67
3	A'	3227	3108	4.68	74.37	0.73	0.84
4	A'	3216	3098	0.71	60.30	0.74	0.85
5	A'	3201	3084	3.00	45.27	0.45	0.62
6	A'	2945	2837	125.14	110.84	0.30	0.46
7	A'	1745	1681	129.27	54.27	0.32	0.49
8	A'	1656	1595	24.47	76.50	0.52	0.69
9	A'	1638	1578	18.72	16.65	0.51	0.68
10	A'	1549	1492	0.25	1.09	0.24	0.38
11	A'	1517	1462	18.63	1.55	0.26	0.42
12	A'	1442	1390	2.41	4.33	0.65	0.79
13	A'	1380	1329	12.96	2.09	0.74	0.85
14	A'	1361	1311	5.65	0.63	0.55	0.71
15	A'	1259	1212	50.87	16.70	0.31	0.47
16	A'	1235	1190	2.13	5.22	0.64	0.78
17	A'	1224	1179	34.34	11.91	0.26	0.41
18	A'	1123	1082	6.77	0.45	0.51	0.67
19	A'	1066	1027	4.74	0.20	0.25	0.40
20	A'	1046	1007	0.11	33.53	0.12	0.21
21	A'	858	826	30.01	10.92	0.17	0.29
22	A'	681	656	22.63	2.93	0.41	0.58
23	A'	658	633	0.73	4.99	0.75	0.86
24	A'	454	437	0.02	5.72	0.35	0.52
25	A'	221	212	8.60	0.58	0.59	0.74
26	A"	1086	1046	1.69	7.37	0.75	0.86
27	A"	1055	1017	0.03	0.26	0.75	0.86
28	A"	1032	994	0.15	0.01	0.75	0.86
29	A"	970	935	1.95	0.83	0.75	0.86
30	A"	890	858	0.13	4.89	0.75	0.86
31	A"	788	759	38.68	1.82	0.75	0.86
32	A"	736	709	62.62	0.46	0.75	0.86
33	A"	484	466	11.56	0.50	0.75	0.86
34	A"	432	416	0.00	0.04	0.75	0.86
35	A"	259	250	9.50	1.28	0.75	0.86
36	A"	142	137	1.86	2.78	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.012	-0.385
C3	-0.683	-1.733
C4	0.660	-2.119
C5	1.672	-1.158
C6	1.341	0.193
C7	-0.379	2.000
O8	-1.541	2.409
H9	0.487	2.690
H10	-2.040	-0.041
H11	-1.463	-2.486
H12	0.919	-3.173
H13	2.711	-1.466
H14	2.119	0.953

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3973	2.4107	2.7775	2.4107	1.3953	1.4716	2.3926	2.1669	2.1322	3.3961	3.8619	3.3956	2.1514
C2	1.3973		1.3876	2.4089	2.7927	2.4231	2.4683	2.8435	3.4211	1.0847	2.1490	3.3906	3.8766	3.4043
C3	2.4107	1.3876		1.3977	2.4240	2.7948	3.7463	4.2299	4.5755	2.1697	1.0840	2.1535	3.4048	3.8812
C4	2.7775	2.4089	1.3977		1.3952	2.4111	4.2488	5.0347	4.8123	3.4080	2.1547	1.0845	2.1525	3.4005
C5	2.4107	2.7927	2.4240	1.3952		1.3917	3.7660	4.8006	4.0264	3.8767	3.4044	2.1503	1.0840	2.1577
C6	1.3953	2.4231	2.7948	2.4111	1.3917		2.4946	3.6352	2.6383	3.3896	3.8788	3.3925	2.1519	1.0865
C7	1.4716	2.4683	3.7463	4.2488	3.7660	2.4946		1.2320	1.1070	2.6320	4.6160	5.3333	4.6437	2.7082
O8	2.3926	2.8435	4.2299	5.0347	4.8006	3.6352	1.2320		2.0481	2.4995	4.8955	6.0993	5.7528	3.9388
H9	2.1669	3.4211	4.5755	4.8123	4.0264	2.6383	1.1070	2.0481		3.7210	5.5315	5.8783	4.7134	2.3830
H10	2.1322	1.0847	2.1697	3.4080	3.8767	3.3896	2.6320	2.4995	3.7210		2.5130	4.3088	4.9607	4.2759
H11	3.3961	2.1490	1.0840	2.1547	3.4044	3.8788	4.6160	4.8955	5.5315	2.5130		2.4786	4.2970	4.9652
H12	3.8619	3.3906	2.1535	1.0845	2.1503	3.3925	5.3333	6.0993	5.8783	4.3088	2.4786		2.4748	4.2961
H13	3.3956	3.8766	3.4048	2.1525	1.0840	2.1519	4.6437	5.7528	4.7134	4.9607	4.2970	2.4748		2.4901
H14	2.1514	3.4043	3.8812	3.4005	2.1577	1.0865	2.7082	3.9388	2.3830	4.2759	4.9652	4.2961	2.4901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.905	C1	C2	H10	117.870
C1	C6	C5	119.754	C1	C6	H14	119.670
C1	C7	O8	124.256	C1	C7	H9	113.603
C2	C1	C6	120.379	C2	C1	C7	118.694
C2	C3	C4	119.732	C2	C3	H11	120.295
C3	C2	H10	122.225	C3	C4	C5	120.436
C3	C4	H12	119.825	C4	C3	H11	119.973
C4	C5	C6	119.794	C4	C5	H13	119.981
C5	C4	H12	119.739	C5	C6	H14	120.576
C6	C1	C7	120.927	C6	C5	H13	120.225
O8	C7	H9	122.142

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HSEh1PBE/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	-0.146
2	C	-0.181
3	C	-0.217
4	C	-0.207
5	C	-0.214
6	C	-0.213
7	C	0.272
8	O	-0.443
9	H	0.183
10	H	0.249
11	H	0.230
12	H	0.231
13	H	0.229
14	H	0.227

	x	y	z	Total
	2.276	-2.176	0.000	3.149
CHELPG
AIM
ESP

	x	y	z
x	11.800	-1.118	0.000
y	-1.118	13.711	0.000
z	0.000	0.000	2.855

<r²>	260.136
(<r²>)^1/2	16.129

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)