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	hartrees
Energy at 0K	-343.474346
Energy at 298.15K
HF Energy	-343.474346
Nuclear repulsion energy	322.481001

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'	3374	3072	4.82	127.07	0.14	0.24
2	A'	3362	3061	14.75	154.62	0.11	0.20
3	A'	3350	3051	17.48	60.11	0.75	0.86
4	A'	3337	3039	3.18	88.01	0.68	0.81
5	A'	3329	3031	3.39	34.89	0.50	0.67
6	A'	3122	2843	89.03	108.24	0.28	0.44
7	A'	1957	1782	385.22	100.73	0.33	0.50
8	A'	1788	1629	22.74	89.51	0.60	0.75
9	A'	1767	1609	9.41	9.54	0.67	0.80
10	A'	1638	1491	0.41	0.63	0.62	0.76
11	A'	1591	1449	11.37	1.40	0.31	0.47
12	A'	1523	1387	14.90	1.15	0.49	0.66
13	A'	1437	1308	15.32	1.22	0.49	0.66
14	A'	1343	1223	17.67	1.98	0.32	0.48
15	A'	1306	1189	47.44	28.40	0.16	0.28
16	A'	1268	1155	17.39	9.46	0.14	0.25
17	A'	1218	1109	7.30	8.12	0.64	0.78
18	A'	1163	1059	1.04	0.72	0.61	0.75
19	A'	1111	1011	0.91	14.12	0.03	0.06
20	A'	1079	983	0.39	43.36	0.03	0.06
21	A'	888	809	38.08	15.93	0.05	0.09
22	A'	701	638	33.02	2.23	0.29	0.45
23	A'	669	609	1.01	4.74	0.75	0.86
24	A'	470	428	0.15	4.83	0.16	0.28
25	A'	238	217	10.22	0.69	0.47	0.64
26	A"	1142	1039	0.19	1.83	0.75	0.86
27	A"	1102	1004	0.00	0.01	0.75	0.86
28	A"	1095	997	0.02	0.19	0.75	0.86
29	A"	1036	943	2.17	0.97	0.75	0.86
30	A"	944	859	0.00	1.55	0.75	0.86
31	A"	827	753	65.65	0.99	0.75	0.86
32	A"	749	682	30.40	0.00	0.75	0.86
33	A"	506	461	8.60	0.11	0.75	0.86
34	A"	454	413	0.11	0.01	0.75	0.86
35	A"	253	230	10.25	0.90	0.75	0.86
36	A"	125	114	7.37	0.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.039	-0.362
C3	-0.752	-1.715
C4	0.574	-2.146
C5	1.611	-1.224
C6	1.320	0.135
C7	-0.291	2.026
O8	-1.384	2.498
H9	0.596	2.677
H10	-2.059	-0.010
H11	-1.554	-2.439
H12	0.795	-3.204
H13	2.637	-1.560
H14	2.124	0.858

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3955	2.4050	2.7747	2.4106	1.3898	1.4856	2.3742	2.1909	2.1394	3.3858	3.8555	3.3895	2.1438
C2	1.3955		1.3835	2.4050	2.7869	2.4113	2.5025	2.8808	3.4516	1.0790	2.1398	3.3821	3.8669	3.3908
C3	2.4050	1.3835		1.3938	2.4131	2.7778	3.7696	4.2605	4.5949	2.1489	1.0802	2.1463	3.3925	3.8593
C4	2.7747	2.4050	1.3938		1.3870	2.3994	4.2603	5.0396	4.8230	3.3904	2.1476	1.0807	2.1446	3.3802
C5	2.4106	2.7869	2.4131	1.3870		1.3898	3.7658	4.7776	4.0314	3.8658	3.3895	2.1408	1.0800	2.1448
C6	1.3898	2.4113	2.7778	2.3994	1.3898		2.4845	3.5915	2.6436	3.3827	3.8579	3.3794	2.1465	1.0815
C7	1.4856	2.5025	3.7696	4.2603	3.7658	2.4845		1.1906	1.1009	2.6968	4.6402	5.3411	4.6299	2.6829
O8	2.3742	2.8808	4.2605	5.0396	4.7776	3.5915	1.1906		1.9886	2.5974	4.9401	6.1037	5.7132	3.8727
H9	2.1909	3.4516	4.5949	4.8230	4.0314	2.6436	1.1009	1.9886		3.7783	5.5499	5.8842	4.7035	2.3757
H10	2.1394	1.0790	2.1489	3.3904	3.8658	3.3827	2.6968	2.5974	3.7783		2.4812	4.2831	4.9458	4.2728
H11	3.3858	2.1398	1.0802	2.1476	3.3895	3.8579	4.6402	4.9401	5.5499	2.4812		2.4696	4.2818	4.9394
H12	3.8555	3.3821	2.1463	1.0807	2.1408	3.3794	5.3411	6.1037	5.8842	4.2831	2.4696		2.4686	4.2736
H13	3.3895	3.8669	3.3925	2.1446	1.0800	2.1465	4.6299	5.7132	4.7035	4.9458	4.2818	2.4686		2.4722
H14	2.1438	3.3908	3.8593	3.3802	2.1448	1.0815	2.6829	3.8727	2.3757	4.2728	4.9394	4.2736	2.4722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.857	C1	C2	H10	119.109
C1	C6	C5	120.281	C1	C6	H14	119.811
C1	C7	O8	124.658	C1	C7	H9	114.977
C2	C1	C6	119.932	C2	C1	C7	120.554
C2	C3	C4	119.978	C2	C3	H11	120.079
C3	C2	H10	121.033	C3	C4	C5	120.395
C3	C4	H12	119.775	C4	C3	H11	119.943
C4	C5	C6	119.556	C4	C5	H13	120.249
C5	C4	H12	119.829	C5	C6	H14	119.908
C6	C1	C7	119.514	C6	C5	H13	120.195
O8	C7	H9	120.365

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HF/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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Number	Element	Mulliken
1	C	1.175
2	C	0.081
3	C	0.504
4	C	0.215
5	C	0.402
6	C	0.208
7	C	0.909
8	O	-0.741
9	H	-0.289
10	H	-0.574
11	H	-0.443
12	H	-0.436
13	H	-0.447
14	H	-0.563

	x	y	z	Total
	2.571	-2.470	0.000	3.565
CHELPG
AIM
ESP

	x	y	z
x	13.484	-1.041	0.000
y	-1.041	15.415	0.000
z	0.000	0.000	7.411

<r²>	260.854
(<r²>)^1/2	16.151

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)