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	hartrees
Energy at 0K	-345.361798
Energy at 298.15K
HF Energy	-345.361798
Nuclear repulsion energy	317.035024

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'	3147	3123	15.61	221.81	0.11	0.20
2	A'	3138	3114	25.36	92.98	0.15	0.25
3	A'	3126	3102	24.08	87.25	0.75	0.85
4	A'	3114	3090	2.25	92.61	0.70	0.82
5	A'	3103	3080	6.27	41.10	0.51	0.68
6	A'	2844	2822	146.19	130.63	0.30	0.46
7	A'	1628	1616	113.12	33.34	0.30	0.46
8	A'	1593	1581	47.56	106.31	0.51	0.67
9	A'	1569	1557	46.50	36.38	0.46	0.63
10	A'	1501	1489	0.63	0.70	0.29	0.45
11	A'	1465	1453	18.80	4.86	0.31	0.47
12	A'	1401	1391	5.12	6.11	0.40	0.57
13	A'	1348	1338	5.51	1.44	0.74	0.85
14	A'	1331	1321	11.77	1.13	0.64	0.78
15	A'	1216	1207	41.56	13.22	0.34	0.51
16	A'	1195	1186	3.77	6.01	0.59	0.74
17	A'	1188	1179	35.99	14.10	0.30	0.46
18	A'	1089	1081	3.90	0.65	0.48	0.65
19	A'	1027	1020	2.33	3.48	0.13	0.24
20	A'	1002	995	1.14	33.61	0.12	0.21
21	A'	824	818	23.23	14.61	0.14	0.25
22	A'	651	646	22.23	3.15	0.42	0.59
23	A'	630	625	0.20	5.86	0.75	0.86
24	A'	439	435	0.11	8.37	0.35	0.52
25	A'	217	216	7.63	0.87	0.60	0.75
26	A"	1010	1002	1.73	5.88	0.75	0.86
27	A"	992	985	0.42	1.60	0.75	0.86
28	A"	971	963	0.11	0.00	0.75	0.86
29	A"	925	918	1.16	1.10	0.75	0.86
30	A"	855	848	0.06	6.69	0.75	0.86
31	A"	756	750	42.01	2.55	0.75	0.86
32	A"	697	691	23.95	0.25	0.75	0.86
33	A"	465	461	4.64	0.60	0.75	0.86
34	A"	413	410	0.12	0.04	0.75	0.86
35	A"	243	241	6.52	1.47	0.75	0.86
36	A"	127	126	3.90	2.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.584
C2	-1.047	-0.374
C3	-0.744	-1.745
C4	0.604	-2.172
C5	1.651	-1.225
C6	1.349	0.149
C7	-0.304	2.034
O8	-1.461	2.525
H9	0.591	2.702
H10	-2.080	-0.017
H11	-1.550	-2.484
H12	0.837	-3.240
H13	2.691	-1.559
H14	2.153	0.893

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4194	2.4449	2.8212	2.4486	1.4173	1.4820	2.4298	2.1989	2.1646	3.4367	3.9143	3.4397	2.1747
C2	1.4194		1.4040	2.4413	2.8290	2.4531	2.5202	2.9288	3.4850	1.0922	2.1686	3.4299	3.9217	3.4417
C3	2.4449	1.4040		1.4145	2.4509	2.8236	3.8047	4.3301	4.6430	2.1838	1.0927	2.1762	3.4406	3.9180
C4	2.8212	2.4413	1.4145		1.4115	2.4382	4.3031	5.1312	4.8739	3.4419	2.1762	1.0931	2.1753	3.4337
C5	2.4486	2.8290	2.4509	1.4115		1.4071	3.8004	4.8729	4.0673	3.9209	3.4390	2.1732	1.0926	2.1762
C6	1.4173	2.4531	2.8236	2.4382	1.4071		2.5072	3.6797	2.6627	3.4328	3.9163	3.4280	2.1722	1.0945
C7	1.4820	2.5202	3.8047	4.3031	3.8004	2.5072		1.2564	1.1167	2.7126	4.6863	5.3962	4.6777	2.7093
O8	2.4298	2.9288	4.3301	5.1312	4.8729	3.6797	1.2564		2.0590	2.6166	5.0099	6.2064	5.8238	3.9652
H9	2.1989	3.4850	4.6430	4.8739	4.0673	2.6627	1.1167	2.0590		3.8108	5.6100	5.9470	4.7501	2.3903
H10	2.1646	1.0922	2.1838	3.4419	3.9209	3.4328	2.7126	2.6166	3.8108		2.5230	4.3468	5.0136	4.3290
H11	3.4367	2.1686	1.0927	2.1762	3.4390	3.9163	4.6863	5.0099	5.6100	2.5230		2.5036	4.3405	5.0107
H12	3.9143	3.4299	2.1762	1.0931	2.1732	3.4280	5.3962	6.2064	5.9470	4.3468	2.5036		2.5030	4.3371
H13	3.4397	3.9217	3.4406	2.1753	1.0926	2.1722	4.6777	5.8238	4.7501	5.0136	4.3405	2.5030		2.5097
H14	2.1747	3.4417	3.9180	3.4337	2.1762	1.0945	2.7093	3.9652	2.3903	4.3290	5.0107	4.3371	2.5097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.978	C1	C2	H10	118.475
C1	C6	C5	120.212	C1	C6	H14	119.398
C1	C7	O8	124.872	C1	C7	H9	114.870
C2	C1	C6	119.719	C2	C1	C7	120.586
C2	C3	C4	120.031	C2	C3	H11	120.071
C3	C2	H10	121.546	C3	C4	C5	120.284
C3	C4	H12	119.870	C4	C3	H11	119.898
C4	C5	C6	119.774	C4	C5	H13	120.067
C5	C4	H12	119.846	C5	C6	H14	120.389
C6	C1	C7	119.695	C6	C5	H13	120.158
O8	C7	H9	120.258

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: BLYP/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	0.098
2	C	-0.106
3	C	-0.099
4	C	-0.082
5	C	-0.099
6	C	-0.128
7	C	0.121
8	O	-0.362
9	H	0.085
10	H	0.135
11	H	0.110
12	H	0.109
13	H	0.108
14	H	0.111

	x	y	z	Total
	2.368	-2.731	0.000	3.615
CHELPG
AIM
ESP

	x	y	z
x	12.878	-1.371	0.000
y	-1.371	15.648	0.000
z	0.000	0.000	3.492

<r²>	267.558
(<r²>)^1/2	16.357

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)