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	hartrees
Energy at 0K	-345.422129
Energy at 298.15K
HF Energy	-345.422129
Nuclear repulsion energy	322.074977

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'	3247	3100	9.37	208.10	0.11	0.20
2	A'	3240	3094	14.20	85.05	0.14	0.25
3	A'	3231	3085	13.68	84.05	0.75	0.86
4	A'	3219	3073	1.32	78.30	0.72	0.83
5	A'	3206	3061	5.59	48.40	0.42	0.59
6	A'	2943	2810	131.09	120.25	0.30	0.46
7	A'	1842	1759	238.23	78.45	0.34	0.51
8	A'	1689	1613	27.00	76.84	0.52	0.69
9	A'	1673	1597	10.11	8.36	0.56	0.72
10	A'	1550	1480	0.92	1.12	0.28	0.43
11	A'	1512	1443	12.40	1.06	0.26	0.42
12	A'	1444	1378	10.11	4.21	0.71	0.83
13	A'	1397	1334	5.98	0.97	0.70	0.82
14	A'	1348	1287	15.62	1.64	0.49	0.66
15	A'	1248	1192	59.15	24.09	0.26	0.42
16	A'	1201	1147	17.41	7.19	0.20	0.33
17	A'	1196	1142	2.21	8.55	0.70	0.83
18	A'	1117	1066	4.95	0.71	0.25	0.40
19	A'	1062	1014	1.39	13.50	0.11	0.20
20	A'	1020	974	0.08	19.44	0.10	0.18
21	A'	849	810	31.52	9.13	0.16	0.28
22	A'	660	630	23.00	2.89	0.37	0.54
23	A'	622	593	0.53	5.32	0.75	0.86
24	A'	442	422	0.19	5.31	0.36	0.53
25	A'	215	206	7.87	0.56	0.56	0.71
26	A"	1042	995	0.26	7.36	0.75	0.86
27	A"	1018	972	0.00	0.19	0.75	0.86
28	A"	994	950	0.10	0.01	0.75	0.86
29	A"	947	904	1.65	0.89	0.75	0.86
30	A"	874	835	0.03	5.01	0.75	0.86
31	A"	766	732	47.56	1.65	0.75	0.86
32	A"	706	674	19.44	0.17	0.75	0.86
33	A"	463	442	4.41	0.43	0.75	0.86
34	A"	417	398	0.13	0.03	0.75	0.86
35	A"	239	229	7.10	1.23	0.75	0.86
36	A"	124	119	4.14	2.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.033	-0.367
C3	-0.734	-1.719
C4	0.595	-2.137
C5	1.627	-1.205
C6	1.328	0.150
C7	-0.311	2.013
O8	-1.430	2.474
H9	0.577	2.680
H10	-2.056	-0.008
H11	-1.532	-2.453
H12	0.827	-3.197
H13	2.660	-1.537
H14	2.124	0.889

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3958	2.4055	2.7738	2.4097	1.3935	1.4746	2.3796	2.1857	2.1363	3.3906	3.8585	3.3941	2.1476
C2	1.3958		1.3847	2.4053	2.7893	2.4170	2.4873	2.8685	3.4461	1.0842	2.1448	3.3863	3.8734	3.3977
C3	2.4055	1.3847		1.3936	2.4165	2.7830	3.7561	4.2503	4.5902	2.1621	1.0844	2.1493	3.3985	3.8693
C4	2.7738	2.4053	1.3936		1.3905	2.4018	4.2483	5.0364	4.8173	3.4004	2.1510	1.0847	2.1499	3.3908
C5	2.4097	2.7893	2.4165	1.3905		1.3880	3.7572	4.7837	4.0248	3.8730	3.3970	2.1467	1.0842	2.1528
C6	1.3935	2.4170	2.7830	2.4018	1.3880		2.4815	3.6065	2.6391	3.3879	3.8674	3.3845	2.1489	1.0863
C7	1.4746	2.4873	3.7561	4.2483	3.7572	2.4815		1.2101	1.1104	2.6706	4.6300	5.3330	4.6289	2.6818
O8	2.3796	2.8685	4.2503	5.0364	4.7837	3.6065	1.2101		2.0174	2.5599	4.9278	6.1034	5.7279	3.8911
H9	2.1857	3.4461	4.5902	4.8173	4.0248	2.6391	1.1104	2.0174		3.7629	5.5493	5.8824	4.7029	2.3663
H10	2.1363	1.0842	2.1621	3.4004	3.8730	3.3879	2.6706	2.5599	3.7629		2.5000	4.2985	4.9572	4.2753
H11	3.3906	2.1448	1.0844	2.1510	3.3970	3.8674	4.6300	4.9278	5.5493	2.5000		2.4734	4.2909	4.9536
H12	3.8585	3.3863	2.1493	1.0847	2.1467	3.3845	5.3330	6.1034	5.8824	4.2985	2.4734		2.4734	4.2875
H13	3.3941	3.8734	3.3985	2.1499	1.0842	2.1489	4.6289	5.7279	4.7029	4.9572	4.2909	2.4734		2.4845
H14	2.1476	3.3977	3.8693	3.3908	2.1528	1.0863	2.6818	3.8911	2.3663	4.2753	4.9536	4.2875	2.4845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.798	C1	C2	H10	118.411
C1	C6	C5	120.070	C1	C6	H14	119.487
C1	C7	O8	124.548	C1	C7	H9	114.732
C2	C1	C6	120.112	C2	C1	C7	120.096
C2	C3	C4	119.936	C2	C3	H11	120.116
C3	C2	H10	121.791	C3	C4	C5	120.449
C3	C4	H12	119.766	C4	C3	H11	119.947
C4	C5	C6	119.635	C4	C5	H13	120.123
C5	C4	H12	119.785	C5	C6	H14	120.443
C6	C1	C7	119.792	C6	C5	H13	120.243
O8	C7	H9	120.720

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B1B95/6-31G**

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	0.028
2	C	-0.162
3	C	-0.162
4	C	-0.145
5	C	-0.163
6	C	-0.184
7	C	0.207
8	O	-0.408
9	H	0.121
10	H	0.192
11	H	0.170
12	H	0.169
13	H	0.168
14	H	0.168

	x	y	z	Total
	2.222	-2.380	0.000	3.256
CHELPG
AIM
ESP

	x	y	z
x	12.367	-1.090	0.000
y	-1.090	14.630	0.000
z	0.000	0.000	3.868

<r²>	259.469
(<r²>)^1/2	16.108

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)