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	hartrees
Energy at 0K	-345.618343
Energy at 298.15K
HF Energy	-345.618343
Nuclear repulsion energy	320.005534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	1009	1009	0.43
2	?_a	1007	1007	0.00
3	A'	3207	3207	7.18
4	A'	3200	3200	11.05
5	A'	3190	3190	11.96
6	A'	3179	3179	1.33
7	A'	3170	3170	3.38
8	A'	2896	2896	110.01
9	A'	1760	1760	285.78
10	A'	1642	1642	32.91
11	A'	1622	1622	13.84
12	A'	1511	1511	1.20
13	A'	1475	1475	12.68
14	A'	1407	1407	5.86
15	A'	1362	1362	5.29
16	A'	1327	1327	16.49
17	A'	1221	1221	60.52
18	A'	1181	1181	20.03
19	A'	1175	1175	2.66
20	A'	1097	1097	4.86
21	A'	1041	1041	2.40
22	A'	835	835	31.47
23	A'	657	657	23.71
24	A'	625	625	0.38
25	A'	441	441	0.24
26	A'	221	221	8.00
27	A"	1036	1036	1.20
28	A"	1020	1020	0.04
29	A"	949	949	1.24
30	A"	872	872	0.01
31	A"	770	770	42.51
32	A"	707	707	32.57
33	A"	475	475	7.24
34	A"	424	424	0.07
35	A"	242	242	7.49
36	A"	121	121	4.72

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.048	-0.363
C3	-0.759	-1.725
C4	0.574	-2.161
C5	1.620	-1.233
C6	1.332	0.134
C7	-0.285	2.030
O8	-1.397	2.521
H9	0.621	2.682
H10	-2.075	-0.001
H11	-1.568	-2.455
H12	0.796	-3.228
H13	2.655	-1.575
H14	2.140	0.867

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4061	2.4220	2.7950	2.4274	1.4028	1.4829	2.3958	2.1967	2.1538	3.4114	3.8849	3.4156	2.1600
C2	1.4061		1.3929	2.4218	2.8068	2.4312	2.5116	2.9048	3.4719	1.0889	2.1559	3.4073	3.8961	3.4171
C3	2.4220	1.3929		1.4028	2.4301	2.7981	3.7851	4.2939	4.6181	2.1689	1.0895	2.1625	3.4172	3.8890
C4	2.7950	2.4218	1.4028		1.3984	2.4166	4.2778	5.0799	4.8428	3.4182	2.1628	1.0898	2.1614	3.4083
C5	2.4274	2.8068	2.4301	1.3984		1.3969	3.7781	4.8161	4.0402	3.8955	3.4149	2.1588	1.0893	2.1627
C6	1.4028	2.4312	2.7981	2.4166	1.3969		2.4914	3.6254	2.6452	3.4099	3.8876	3.4043	2.1609	1.0909
C7	1.4829	2.5116	3.7851	4.2778	3.7781	2.4914		1.2160	1.1154	2.7080	4.6650	5.3677	4.6510	2.6894
O8	2.3958	2.9048	4.2939	5.0799	4.8161	3.6254	1.2160		2.0239	2.6120	4.9789	6.1529	5.7611	3.9049
H9	2.1967	3.4719	4.6181	4.8428	4.0402	2.6452	1.1154	2.0239		3.8037	5.5837	5.9123	4.7175	2.3674
H10	2.1538	1.0889	2.1689	3.4182	3.8955	3.4099	2.7080	2.6120	3.8037		2.5054	4.3191	4.9848	4.3040
H11	3.4114	2.1559	1.0895	2.1628	3.4149	3.8876	4.6650	4.9789	5.5837	2.5054		2.4874	4.3138	4.9785
H12	3.8849	3.4073	2.1625	1.0898	2.1588	3.4043	5.3677	6.1529	5.9123	4.3191	2.4874		2.4876	4.3094
H13	3.4156	3.8961	3.4172	2.1614	1.0893	2.1609	4.6510	5.7611	4.7175	4.9848	4.3138	2.4876		2.4948
H14	2.1600	3.4171	3.8890	3.4083	2.1627	1.0909	2.6894	3.9049	2.3674	4.3040	4.9785	4.3094	2.4948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.834	C1	C2	H10	118.813
C1	C6	C5	120.229	C1	C6	H14	119.512
C1	C7	O8	124.881	C1	C7	H9	114.700
C2	C1	C6	119.888	C2	C1	C7	120.744
C2	C3	C4	120.057	C2	C3	H11	120.069
C3	C2	H10	121.353	C3	C4	C5	120.337
C3	C4	H12	119.819	C4	C3	H11	119.874
C4	C5	C6	119.655	C4	C5	H13	120.130
C5	C4	H12	119.845	C5	C6	H14	120.259
C6	C1	C7	119.368	C6	C5	H13	120.215
O8	C7	H9	120.419

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

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	5.170
2	C	0.317
3	C	0.184
4	C	2.158
5	C	0.256
6	C	0.314
7	C	0.063
8	O	-0.588
9	H	-1.193
10	H	-1.389
11	H	-1.243
12	H	-1.216
13	H	-1.287
14	H	-1.546

	x	y	z	Total
	2.344	-2.620	0.000	3.515
CHELPG
AIM
ESP

	x	y	z
x	14.448	-1.249	0.000
y	-1.249	17.271	0.000
z	0.000	0.000	7.535

<r²>	264.028
(<r²>)^1/2	16.249

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)