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	hartrees
Energy at 0K	-345.345587
Energy at 298.15K
HF Energy	-344.964111
Nuclear repulsion energy	321.430983

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'	3227	3079	9.59	258.76	0.11	0.20
2	A'	3221	3074	10.05	58.86	0.19	0.32
3	A'	3211	3065	9.94	80.90	0.75	0.86
4	A'	3200	3055	1.00	76.22	0.70	0.82
5	A'	3189	3044	4.21	46.67	0.40	0.57
6	A'	2929	2795	114.48	138.97	0.28	0.44
7	A'	1751	1671	231.42	91.40	0.34	0.50
8	A'	1646	1571	27.27	86.76	0.53	0.69
9	A'	1630	1556	14.06	12.73	0.52	0.68
10	A'	1532	1462	0.40	1.80	0.38	0.55
11	A'	1496	1427	12.01	2.41	0.22	0.36
12	A'	1436	1371	5.91	3.09	0.43	0.60
13	A'	1370	1308	4.18	1.16	0.75	0.86
14	A'	1348	1287	16.11	1.42	0.41	0.58
15	A'	1232	1176	55.30	25.62	0.25	0.40
16	A'	1199	1145	24.17	10.24	0.12	0.22
17	A'	1195	1141	3.88	7.07	0.62	0.77
18	A'	1108	1058	4.63	0.55	0.20	0.33
19	A'	1048	1001	2.22	10.67	0.06	0.12
20	A'	1017	971	0.74	34.88	0.06	0.12
21	A'	841	803	33.19	11.35	0.12	0.22
22	A'	664	634	22.50	3.58	0.31	0.47
23	A'	632	603	0.41	6.10	0.75	0.86
24	A'	443	423	0.35	5.58	0.30	0.47
25	A'	221	211	7.60	0.87	0.53	0.69
26	A"	1001	955	0.16	3.95	0.75	0.86
27	A"	871	832	0.18	0.03	0.75	0.86
28	A"	847	809	0.03	0.10	0.75	0.86
29	A"	844	806	0.03	0.01	0.75	0.86
30	A"	825	787	0.06	0.07	0.75	0.86
31	A"	711	679	90.60	0.03	0.75	0.86
32	A"	374	357	2.51	0.18	0.75	0.86
33	A"	362	346	0.00	0.04	0.75	0.86
34	A"	221	211	7.82	1.07	0.75	0.86
35	A"	108	103	4.70	1.42	0.75	0.86
36	A"	835i	797i	0.05	0.43	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.041	-0.363
C3	-0.750	-1.719
C4	0.577	-2.150
C5	1.616	-1.224
C6	1.327	0.136
C7	-0.289	2.021
O8	-1.401	2.507
H9	0.608	2.670
H10	-2.062	-0.006
H11	-1.552	-2.445
H12	0.800	-3.209
H13	2.644	-1.561
H14	2.128	0.866

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3986	2.4094	2.7808	2.4149	1.3961	1.4788	2.3902	2.1862	2.1413	3.3919	3.8629	3.3964	2.1487
C2	1.3986		1.3869	2.4109	2.7936	2.4204	2.5000	2.8928	3.4530	1.0818	2.1440	3.3894	3.8753	3.3997
C3	2.4094	1.3869		1.3958	2.4182	2.7854	3.7684	4.2761	4.5950	2.1581	1.0819	2.1500	3.3982	3.8692
C4	2.7808	2.4109	1.3958		1.3919	2.4060	4.2595	5.0597	4.8203	3.4008	2.1501	1.0821	2.1489	3.3913
C5	2.4149	2.7936	2.4182	1.3919		1.3905	3.7624	4.7982	4.0225	3.8752	3.3961	2.1465	1.0817	2.1515
C6	1.3961	2.4204	2.7854	2.4060	1.3905		2.4821	3.6140	2.6340	3.3923	3.8673	3.3865	2.1487	1.0838
C7	1.4788	2.5000	3.7684	4.2595	3.7624	2.4821		1.2139	1.1071	2.6931	4.6415	5.3417	4.6294	2.6785
O8	2.3902	2.8928	4.2761	5.0597	4.7982	3.6140	1.2139		2.0153	2.5985	4.9549	6.1250	5.7370	3.8920
H9	2.1862	3.4530	4.5950	4.8203	4.0225	2.6340	1.1071	2.0153		3.7805	5.5532	5.8823	4.6961	2.3595
H10	2.1413	1.0818	2.1581	3.4008	3.8752	3.3923	2.6931	2.5985	3.7805		2.4925	4.2957	4.9569	4.2804
H11	3.3919	2.1440	1.0819	2.1501	3.3961	3.8673	4.6415	4.9549	5.5532	2.4925		2.4730	4.2886	4.9510
H12	3.8629	3.3894	2.1500	1.0821	2.1465	3.3865	5.3417	6.1250	5.8823	4.2957	2.4730		2.4730	4.2859
H13	3.3964	3.8753	3.3982	2.1489	1.0817	2.1487	4.6294	5.7370	4.6961	4.9569	4.2886	2.4730		2.4815
H14	2.1487	3.3997	3.8692	3.3913	2.1515	1.0838	2.6785	3.8920	2.3595	4.2804	4.9510	4.2859	2.4815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.766	C1	C2	H10	118.824
C1	C6	C5	120.129	C1	C6	H14	119.570
C1	C7	O8	124.875	C1	C7	H9	114.674
C2	C1	C6	120.012	C2	C1	C7	120.623
C2	C3	C4	120.079	C2	C3	H11	120.055
C3	C2	H10	121.410	C3	C4	C5	120.321
C3	C4	H12	119.837	C4	C3	H11	119.866
C4	C5	C6	119.693	C4	C5	H13	120.103
C5	C4	H12	119.842	C5	C6	H14	120.301
C6	C1	C7	119.365	C6	C5	H13	120.204
O8	C7	H9	120.451

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP/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	0.086
2	C	-0.128
3	C	-0.078
4	C	-0.099
5	C	-0.095
6	C	-0.120
7	C	0.045
8	O	-0.271
9	H	0.053
10	H	0.136
11	H	0.119
12	H	0.117
13	H	0.115
14	H	0.120

	x	y	z	Total
	2.303	-2.467	0.000	3.376
CHELPG
AIM
ESP

	x	y	z
x	13.425	-1.164	0.000
y	-1.164	15.713	-0.001
z	0.000	-0.001	6.263

<r²>	261.897
(<r²>)^1/2	16.183

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)