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	hartrees
Energy at 0K	-344.626178
Energy at 298.15K
HF Energy	-343.469470
Nuclear repulsion energy	318.584629

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'	3239	3139	9.96	302.92	0.09	0.16
2	A'	3233	3133	7.92	22.84	0.42	0.59
3	A'	3223	3124	6.37	83.77	0.71	0.83
4	A'	3212	3113	0.69	72.34	0.70	0.82
5	A'	3200	3102	3.35	49.61	0.37	0.55
6	A'	2961	2870	99.43	139.34	0.25	0.40
7	A'	1717	1664	187.98	132.18	0.33	0.50
8	A'	1637	1586	12.95	63.27	0.57	0.73
9	A'	1621	1571	11.37	14.87	0.54	0.70
10	A'	1493	1447	1.72	1.12	0.40	0.58
11	A'	1488	1443	3.48	2.15	0.55	0.71
12	A'	1455	1410	8.74	2.94	0.19	0.31
13	A'	1399	1356	8.68	2.14	0.25	0.39
14	A'	1306	1266	12.04	1.52	0.28	0.44
15	A'	1235	1197	52.71	34.33	0.17	0.29
16	A'	1176	1139	6.14	5.62	0.26	0.41
17	A'	1167	1131	0.79	4.84	0.72	0.84
18	A'	1089	1056	4.49	1.00	0.10	0.18
19	A'	1035	1003	2.51	20.82	0.04	0.08
20	A'	995	964	0.49	32.55	0.04	0.08
21	A'	831	806	32.49	13.73	0.08	0.15
22	A'	648	628	17.71	4.01	0.26	0.41
23	A'	608	589	0.65	4.17	0.75	0.86
24	A'	436	422	0.33	5.52	0.20	0.33
25	A'	215	209	7.77	0.70	0.45	0.62
26	A"	1013	982	1.11	1.41	0.75	0.86
27	A"	951	922	0.01	0.03	0.75	0.86
28	A"	934	905	0.01	0.02	0.75	0.86
29	A"	905	877	1.15	0.47	0.75	0.86
30	A"	847	821	0.00	0.58	0.75	0.86
31	A"	738	716	72.93	0.45	0.75	0.86
32	A"	639	620	5.97	0.01	0.75	0.86
33	A"	454	440	7.61	0.13	0.75	0.86
34	A"	404	392	0.08	0.00	0.75	0.86
35	A"	234	227	7.36	0.85	0.75	0.86
36	A"	114	111	4.64	1.15	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.576
C2	-1.053	-0.363
C3	-0.758	-1.733
C4	0.583	-2.169
C5	1.632	-1.232
C6	1.340	0.142
C7	-0.289	2.034
O8	-1.416	2.522
H9	0.614	2.691
H10	-2.084	0.000
H11	-1.567	-2.467
H12	0.808	-3.238
H13	2.670	-1.574
H14	2.148	0.881

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4103	2.4294	2.8055	2.4356	1.4086	1.4868	2.4069	2.2025	2.1617	3.4222	3.8986	3.4277	2.1692
C2	1.4103		1.4017	2.4371	2.8226	2.4458	2.5155	2.9073	3.4786	1.0928	2.1661	3.4255	3.9154	3.4337
C3	2.4294	1.4017		1.4097	2.4416	2.8132	3.7958	4.3054	4.6312	2.1824	1.0929	2.1721	3.4315	3.9077
C4	2.8055	2.4371	1.4097		1.4063	2.4313	4.2922	5.0988	4.8597	3.4376	2.1710	1.0931	2.1704	3.4274
C5	2.4356	2.8226	2.4416	1.4063		1.4047	3.7893	4.8357	4.0532	3.9151	3.4294	2.1689	1.0928	2.1749
C6	1.4086	2.4458	2.8132	2.4313	1.4047		2.4967	3.6414	2.6506	3.4269	3.9061	3.4218	2.1707	1.0946
C7	1.4868	2.5155	3.7958	4.2922	3.7893	2.4967		1.2280	1.1160	2.7126	4.6788	5.3853	4.6659	2.6956
O8	2.4069	2.9073	4.3054	5.0988	4.8357	3.6414	1.2280		2.0361	2.6087	4.9911	6.1748	5.7853	3.9231
H9	2.2025	3.4786	4.6312	4.8597	4.0532	2.6506	1.1160	2.0361		3.8098	5.5997	5.9325	4.7346	2.3728
H10	2.1617	1.0928	2.1824	3.4376	3.9151	3.4269	2.7126	2.6087	3.8098		2.5206	4.3419	5.0079	4.3221
H11	3.4222	2.1661	1.0929	2.1710	3.4294	3.9061	4.6788	4.9911	5.5997	2.5206		2.4976	4.3307	5.0006
H12	3.8986	3.4255	2.1721	1.0931	2.1689	3.4218	5.3853	6.1748	5.9325	4.3419	2.4976		2.4979	4.3315
H13	3.4277	3.9154	3.4315	2.1704	1.0928	2.1707	4.6659	5.7853	4.7346	5.0079	4.3307	2.4979		2.5094
H14	2.1692	3.4337	3.9077	3.4274	2.1749	1.0946	2.6956	3.9231	2.3728	4.3221	5.0006	4.3315	2.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.521	C1	C2	H10	118.909
C1	C6	C5	119.937	C1	C6	H14	119.604
C1	C7	O8	124.616	C1	C7	H9	114.859
C2	C1	C6	120.371	C2	C1	C7	120.496
C2	C3	C4	120.188	C2	C3	H11	120.014
C3	C2	H10	121.570	C3	C4	C5	120.233
C3	C4	H12	119.889	C4	C3	H11	119.798
C4	C5	C6	119.750	C4	C5	H13	120.045
C5	C4	H12	119.878	C5	C6	H14	120.459
C6	C1	C7	119.133	C6	C5	H13	120.205
O8	C7	H9	120.526

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=FULL/aug-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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)