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	hartrees
Energy at 0K	-343.476543
Energy at 298.15K
HF Energy	-343.476543
Nuclear repulsion energy	322.502367

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'	3372	3075	4.94	127.44	0.14	0.24
2	A'	3360	3065	14.68	151.45	0.11	0.20
3	A'	3349	3054	17.03	61.17	0.75	0.86
4	A'	3335	3042	3.26	87.76	0.68	0.81
5	A'	3327	3034	3.40	34.38	0.49	0.66
6	A'	3117	2843	89.81	107.90	0.28	0.44
7	A'	1958	1786	386.29	101.64	0.33	0.49
8	A'	1789	1632	23.04	90.37	0.59	0.75
9	A'	1768	1612	9.27	9.52	0.67	0.81
10	A'	1641	1497	0.39	0.63	0.61	0.76
11	A'	1595	1454	11.57	1.37	0.30	0.47
12	A'	1525	1391	13.81	1.11	0.46	0.63
13	A'	1440	1313	15.75	1.26	0.48	0.65
14	A'	1344	1226	17.66	1.97	0.31	0.48
15	A'	1307	1192	47.03	28.04	0.16	0.27
16	A'	1270	1158	17.50	9.68	0.13	0.24
17	A'	1218	1111	7.45	8.12	0.63	0.78
18	A'	1164	1062	0.98	0.72	0.63	0.77
19	A'	1112	1014	1.00	11.79	0.03	0.06
20	A'	1082	987	0.43	46.77	0.03	0.06
21	A'	888	810	37.96	16.42	0.04	0.09
22	A'	702	640	32.91	2.19	0.28	0.44
23	A'	670	611	1.02	4.55	0.75	0.86
24	A'	470	428	0.15	4.85	0.16	0.27
25	A'	238	217	10.15	0.68	0.45	0.62
26	A"	1139	1038	0.27	1.87	0.75	0.86
27	A"	1119	1020	0.01	0.01	0.75	0.86
28	A"	1105	1008	0.01	0.11	0.75	0.86
29	A"	1042	951	1.96	1.19	0.75	0.86
30	A"	948	864	0.00	1.58	0.75	0.86
31	A"	833	759	63.39	1.04	0.75	0.86
32	A"	754	688	31.76	0.00	0.75	0.86
33	A"	508	464	8.44	0.12	0.75	0.86
34	A"	455	415	0.06	0.01	0.75	0.86
35	A"	251	228	10.01	0.88	0.75	0.86
36	A"	123	112	7.40	0.97	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.040	-0.362
C3	-0.753	-1.715
C4	0.573	-2.146
C5	1.610	-1.225
C6	1.320	0.134
C7	-0.290	2.026
O8	-1.382	2.499
H9	0.599	2.675
H10	-2.059	-0.009
H11	-1.555	-2.438
H12	0.793	-3.203
H13	2.636	-1.562
H14	2.124	0.857

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3954	2.4047	2.7743	2.4103	1.3898	1.4858	2.3742	2.1900	2.1389	3.3850	3.8545	3.3889	2.1433
C2	1.3954		1.3835	2.4050	2.7871	2.4117	2.5027	2.8813	3.4509	1.0786	2.1394	3.3816	3.8666	3.3905
C3	2.4047	1.3835		1.3939	2.4132	2.7780	3.7696	4.2610	4.5937	2.1487	1.0796	2.1459	3.3921	3.8591
C4	2.7743	2.4050	1.3939		1.3870	2.3994	4.2600	5.0396	4.8212	3.3901	2.1472	1.0802	2.1442	3.3800
C5	2.4103	2.7871	2.4132	1.3870		1.3898	3.7654	4.7772	4.0293	3.8656	3.3891	2.1404	1.0794	2.1448
C6	1.3898	2.4117	2.7780	2.3994	1.3898		2.4840	3.5909	2.6415	3.3825	3.8576	3.3789	2.1462	1.0811
C7	1.4858	2.5027	3.7696	4.2600	3.7654	2.4840		1.1903	1.1004	2.6969	4.6400	5.3402	4.6290	2.6816
O8	2.3742	2.8813	4.2610	5.0396	4.7772	3.5909	1.1903		1.9885	2.5983	4.9406	6.1033	5.7123	3.8712
H9	2.1900	3.4509	4.5937	4.8212	4.0293	2.6415	1.1004	1.9885		3.7778	5.5485	5.8818	4.7010	2.3730
H10	2.1389	1.0786	2.1487	3.3901	3.8656	3.3825	2.6969	2.5983	3.7778		2.4810	4.2823	4.9450	4.2720
H11	3.3850	2.1394	1.0796	2.1472	3.3891	3.8576	4.6400	4.9406	5.5485	2.4810		2.4690	4.2810	4.9387
H12	3.8545	3.3816	2.1459	1.0802	2.1404	3.3789	5.3402	6.1033	5.8818	4.2823	2.4690		2.4681	4.2731
H13	3.3889	3.8666	3.3921	2.1442	1.0794	2.1462	4.6290	5.7123	4.7010	4.9450	4.2810	2.4681		2.4723
H14	2.1433	3.3905	3.8591	3.3800	2.1448	1.0811	2.6816	3.8712	2.3730	4.2720	4.9387	4.2731	2.4723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.838	C1	C2	H10	119.111
C1	C6	C5	120.256	C1	C6	H14	119.808
C1	C7	O8	124.673	C1	C7	H9	114.917
C2	C1	C6	119.969	C2	C1	C7	120.569
C2	C3	C4	119.978	C2	C3	H11	120.084
C3	C2	H10	121.051	C3	C4	C5	120.404
C3	C4	H12	119.769	C4	C3	H11	119.938
C4	C5	C6	119.555	C4	C5	H13	120.247
C5	C4	H12	119.827	C5	C6	H14	119.936
C6	C1	C7	119.462	C6	C5	H13	120.198
O8	C7	H9	120.410

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HF/daug-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	2.352
2	C	-0.025
3	C	-0.127
4	C	1.512
5	C	0.927
6	C	0.238
7	C	1.166
8	O	-0.914
9	H	-0.966
10	H	-0.940
11	H	-0.770
12	H	-0.808
13	H	-0.821
14	H	-0.824

	x	y	z	Total
	2.553	-2.463	0.000	3.547
CHELPG
AIM
ESP

	x	y	z
x	13.530	-1.027	0.000
y	-1.027	15.480	0.000
z	0.000	0.000	7.459

<r²>	260.832
(<r²>)^1/2	16.150

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)