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	hartrees
Energy at 0K	-345.277364
Energy at 298.15K
HF Energy	-344.892810
Nuclear repulsion energy	319.608408

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'	3226	3105	9.03	261.92	0.09	0.17
2	A'	3220	3099	9.60	71.02	0.16	0.27
3	A'	3211	3090	10.06	82.70	0.74	0.85
4	A'	3200	3079	0.96	80.57	0.69	0.82
5	A'	3189	3069	3.71	47.73	0.40	0.57
6	A'	2932	2821	106.15	144.38	0.27	0.43
7	A'	1735	1669	247.63	117.14	0.34	0.51
8	A'	1643	1581	26.98	91.59	0.56	0.72
9	A'	1626	1565	16.56	16.33	0.53	0.69
10	A'	1508	1452	1.29	1.15	0.49	0.65
11	A'	1471	1415	11.99	3.03	0.26	0.41
12	A'	1410	1357	5.94	3.41	0.39	0.56
13	A'	1385	1333	6.22	0.68	0.69	0.82
14	A'	1324	1274	14.14	1.16	0.35	0.51
15	A'	1228	1182	59.74	32.01	0.19	0.32
16	A'	1182	1137	15.17	7.93	0.14	0.24
17	A'	1175	1131	1.64	6.24	0.70	0.82
18	A'	1096	1055	4.71	0.90	0.10	0.18
19	A'	1040	1001	2.20	18.92	0.04	0.08
20	A'	1007	969	0.41	35.27	0.04	0.08
21	A'	836	804	31.64	14.88	0.06	0.12
22	A'	655	630	21.84	3.26	0.29	0.45
23	A'	621	598	0.56	4.50	0.75	0.85
24	A'	440	424	0.26	6.18	0.20	0.33
25	A'	219	211	8.07	0.65	0.44	0.61
26	A"	1027	989	1.08	1.47	0.75	0.86
27	A"	992	954	0.00	0.02	0.75	0.86
28	A"	984	947	0.00	0.07	0.75	0.86
29	A"	934	899	1.28	0.54	0.75	0.86
30	A"	859	826	0.00	0.45	0.75	0.86
31	A"	756	728	51.11	0.45	0.75	0.86
32	A"	696	669	26.01	0.01	0.75	0.86
33	A"	468	451	7.54	0.15	0.75	0.86
34	A"	416	400	0.10	0.00	0.75	0.86
35	A"	239	230	7.56	0.86	0.75	0.86
36	A"	119	114	4.79	1.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.049	-0.363
C3	-0.757	-1.728
C4	0.580	-2.162
C5	1.626	-1.231
C6	1.335	0.138
C7	-0.288	2.030
O8	-1.407	2.518
H9	0.614	2.685
H10	-2.077	-0.002
H11	-1.565	-2.459
H12	0.803	-3.229
H13	2.661	-1.571
H14	2.142	0.873

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4070	2.4239	2.7975	2.4298	1.4042	1.4834	2.3991	2.1976	2.1553	3.4139	3.8878	3.4187	2.1622
C2	1.4070		1.3957	2.4262	2.8117	2.4354	2.5112	2.9033	3.4720	1.0896	2.1587	3.4121	3.9016	3.4214
C3	2.4239	1.3957		1.4048	2.4338	2.8027	3.7871	4.2954	4.6208	2.1729	1.0900	2.1647	3.4213	3.8942
C4	2.7975	2.4262	1.4048		1.4007	2.4207	4.2808	5.0841	4.8470	3.4236	2.1649	1.0903	2.1638	3.4134
C5	2.4298	2.8117	2.4338	1.4007		1.3994	3.7810	4.8221	4.0443	3.9011	3.4191	2.1611	1.0898	2.1661
C6	1.4042	2.4354	2.8027	2.4207	1.3994		2.4925	3.6306	2.6469	3.4141	3.8927	3.4088	2.1637	1.0916
C7	1.4834	2.5112	3.7871	4.2808	3.7810	2.4925		1.2209	1.1146	2.7070	4.6674	5.3711	4.6548	2.6910
O8	2.3991	2.9033	4.2954	5.0841	4.8221	3.6306	1.2209		2.0280	2.6072	4.9797	6.1574	5.7683	3.9115
H9	2.1976	3.4720	4.6208	4.8470	4.0443	2.6469	1.1146	2.0280		3.8024	5.5866	5.9171	4.7231	2.3700
H10	2.1553	1.0896	2.1729	3.4236	3.9011	3.4141	2.7070	2.6072	3.8024		2.5101	4.3252	4.9909	4.3080
H11	3.4139	2.1587	1.0900	2.1649	3.4191	3.8927	4.6674	4.9797	5.5866	2.5101		2.4899	4.3183	4.9842
H12	3.8878	3.4121	2.1647	1.0903	2.1611	3.4088	5.3711	6.1574	5.9171	4.3252	2.4899		2.4901	4.3150
H13	3.4187	3.9016	3.4213	2.1638	1.0898	2.1637	4.6548	5.7683	4.7231	4.9909	4.3183	2.4901		2.4990
H14	2.1622	3.4214	3.8942	3.4134	2.1661	1.0916	2.6910	3.9115	2.3700	4.3080	4.9842	4.3150	2.4990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.735	C1	C2	H10	118.822
C1	C6	C5	120.140	C1	C6	H14	119.546
C1	C7	O8	124.748	C1	C7	H9	114.788
C2	C1	C6	120.062	C2	C1	C7	120.617
C2	C3	C4	120.072	C2	C3	H11	120.063
C3	C2	H10	121.443	C3	C4	C5	120.341
C3	C4	H12	119.827	C4	C3	H11	119.865
C4	C5	C6	119.651	C4	C5	H13	120.122
C5	C4	H12	119.832	C5	C6	H14	120.314
C6	C1	C7	119.321	C6	C5	H13	120.227
O8	C7	H9	120.464

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)