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	hartrees
Energy at 0K	-343.562019
Energy at 298.15K
HF Energy	-343.562019
Nuclear repulsion energy	323.990651

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'	3362	3048	5.38	131.66	0.14	0.24
2	A'	3350	3037	16.36	157.01	0.11	0.21
3	A'	3339	3026	18.55	61.49	0.75	0.85
4	A'	3325	3014	3.79	89.13	0.68	0.81
5	A'	3317	3006	3.49	34.38	0.49	0.66
6	A'	3100	2810	96.78	110.40	0.28	0.44
7	A'	1971	1787	369.93	84.16	0.34	0.50
8	A'	1785	1618	22.57	79.30	0.56	0.72
9	A'	1764	1599	8.47	6.91	0.65	0.79
10	A'	1651	1496	0.50	0.68	0.45	0.62
11	A'	1606	1456	11.03	1.12	0.25	0.41
12	A'	1543	1398	14.34	1.43	0.57	0.72
13	A'	1456	1319	16.81	1.34	0.54	0.70
14	A'	1340	1214	14.71	1.33	0.23	0.37
15	A'	1305	1183	43.40	22.08	0.22	0.36
16	A'	1278	1158	24.29	11.70	0.15	0.26
17	A'	1212	1099	8.50	7.20	0.62	0.76
18	A'	1163	1054	0.53	0.91	0.75	0.86
19	A'	1114	1010	0.95	6.05	0.05	0.09
20	A'	1085	983	0.69	41.67	0.05	0.09
21	A'	889	806	39.31	12.92	0.08	0.15
22	A'	706	640	32.63	2.48	0.31	0.47
23	A'	673	610	0.86	5.76	0.75	0.86
24	A'	470	426	0.22	4.36	0.23	0.38
25	A'	238	216	9.76	0.75	0.51	0.68
26	A"	1151	1044	0.14	3.40	0.75	0.86
27	A"	1130	1024	0.01	0.03	0.75	0.86
28	A"	1114	1010	0.08	0.30	0.75	0.86
29	A"	1050	951	1.97	0.52	0.75	0.86
30	A"	958	868	0.01	0.39	0.75	0.86
31	A"	838	759	66.39	0.43	0.75	0.86
32	A"	761	689	28.30	0.06	0.75	0.86
33	A"	507	460	7.93	0.10	0.75	0.86
34	A"	457	414	0.09	0.03	0.75	0.86
35	A"	251	227	9.89	1.07	0.75	0.86
36	A"	121	110	7.44	1.08	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.565
C2	-1.035	-0.361
C3	-0.751	-1.708
C4	0.568	-2.137
C5	1.601	-1.222
C6	1.313	0.131
C7	-0.287	2.019
O8	-1.371	2.494
H9	0.600	2.662
H10	-2.048	-0.010
H11	-1.548	-2.426
H12	0.786	-3.188
H13	2.620	-1.557
H14	2.112	0.849

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3888	2.3933	2.7612	2.3987	1.3831	1.4829	2.3667	2.1810	2.1274	3.3673	3.8345	3.3710	2.1314
C2	1.3888		1.3766	2.3930	2.7730	2.3995	2.4952	2.8742	3.4364	1.0719	2.1275	3.3634	3.8457	3.3723
C3	2.3933	1.3766		1.3870	2.4011	2.7642	3.7560	4.2470	4.5734	2.1367	1.0728	2.1340	3.3739	3.8387
C4	2.7612	2.3930	1.3870		1.3801	2.3876	4.2440	5.0207	4.7992	3.3719	2.1356	1.0733	2.1323	3.3622
C5	2.3987	2.7730	2.4011	1.3801		1.3829	3.7511	4.7579	4.0104	3.8448	3.3710	2.1285	1.0727	2.1332
C6	1.3831	2.3995	2.7642	2.3876	1.3829		2.4756	3.5763	2.6294	3.3645	3.8370	3.3608	2.1342	1.0744
C7	1.4829	2.4952	3.7560	4.2440	3.7511	2.4756		1.1832	1.0950	2.6871	4.6205	5.3174	4.6087	2.6699
O8	2.3667	2.8742	4.2470	5.0207	4.7579	3.5763	1.1832		1.9782	2.5936	4.9224	6.0778	5.6863	3.8524
H9	2.1810	3.4364	4.5734	4.7992	4.0104	2.6294	1.0950	1.9782		3.7616	5.5221	5.8530	4.6771	2.3609
H10	2.1274	1.0719	2.1367	3.3719	3.8448	3.3645	2.6871	2.5936	3.7616		2.4668	4.2585	4.9175	4.2484
H11	3.3673	2.1275	1.0728	2.1356	3.3710	3.8370	4.6205	4.9224	5.5221	2.4668		2.4556	4.2574	4.9115
H12	3.8345	3.3634	2.1340	1.0733	2.1285	3.3608	5.3174	6.0778	5.8530	4.2585	2.4556		2.4544	4.2497
H13	3.3710	3.8457	3.3739	2.1323	1.0727	2.1342	4.6087	5.6863	4.6771	4.9175	4.2574	2.4544		2.4587
H14	2.1314	3.3723	3.8387	3.3622	2.1332	1.0744	2.6699	3.8524	2.3609	4.2484	4.9115	4.2497	2.4587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.868	C1	C2	H10	119.101
C1	C6	C5	120.277	C1	C6	H14	119.770
C1	C7	O8	124.794	C1	C7	H9	114.730
C2	C1	C6	119.920	C2	C1	C7	120.625
C2	C3	C4	119.974	C2	C3	H11	120.070
C3	C2	H10	121.031	C3	C4	C5	120.396
C3	C4	H12	119.772	C4	C3	H11	119.956
C4	C5	C6	119.565	C4	C5	H13	120.248
C5	C4	H12	119.832	C5	C6	H14	119.953
C6	C1	C7	119.455	C6	C5	H13	120.187
O8	C7	H9	120.475

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HF/Def2TZVPP

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	-0.007
2	C	-0.106
3	C	-0.064
4	C	-0.083
5	C	-0.090
6	C	-0.091
7	C	0.292
8	O	-0.408
9	H	0.035
10	H	0.125
11	H	0.103
12	H	0.099
13	H	0.101
14	H	0.094

	x	y	z	Total
	2.513	-2.435	0.000	3.499
CHELPG
AIM
ESP

	x	y	z
x	12.914	-0.979	0.000
y	-0.979	14.699	0.000
z	0.000	0.000	6.636

<r²>	258.658
(<r²>)^1/2	16.083

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)