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	hartrees
Energy at 0K	-343.189616
Energy at 298.15K
HF Energy	-342.938686
Nuclear repulsion energy	320.074626

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'	3238	3238	11.84	228.90	0.10	0.19
2	A'	3229	3229	9.91	19.47	0.50	0.67
3	A'	3220	3220	6.33	78.14	0.72	0.84
4	A'	3209	3209	0.71	60.74	0.73	0.85
5	A'	3193	3193	4.41	47.66	0.45	0.62
6	A'	2946	2946	131.83	113.91	0.29	0.45
7	A'	1678	1678	85.23	33.88	0.30	0.47
8	A'	1630	1630	19.75	71.89	0.53	0.70
9	A'	1609	1609	27.47	25.47	0.49	0.66
10	A'	1545	1545	0.31	1.39	0.26	0.41
11	A'	1513	1513	15.70	3.02	0.26	0.42
12	A'	1445	1445	1.26	4.70	0.51	0.67
13	A'	1384	1384	14.31	2.29	0.74	0.85
14	A'	1330	1330	4.14	0.31	0.42	0.59
15	A'	1247	1247	16.65	8.73	0.47	0.64
16	A'	1238	1238	1.97	5.91	0.65	0.79
17	A'	1222	1222	60.95	18.80	0.22	0.35
18	A'	1116	1116	4.44	0.44	0.68	0.81
19	A'	1061	1061	5.57	0.50	0.15	0.27
20	A'	1033	1033	0.34	33.96	0.12	0.21
21	A'	846	846	30.43	11.18	0.18	0.30
22	A'	678	678	20.94	3.19	0.41	0.59
23	A'	659	659	0.77	4.76	0.75	0.86
24	A'	449	449	0.05	5.55	0.33	0.50
25	A'	222	222	8.17	0.58	0.60	0.75
26	A"	1068	1068	1.01	8.02	0.75	0.86
27	A"	1021	1021	0.04	0.08	0.75	0.86
28	A"	1005	1005	0.17	0.01	0.75	0.86
29	A"	951	951	1.78	1.36	0.75	0.86
30	A"	881	881	0.13	5.80	0.75	0.86
31	A"	773	773	50.50	2.01	0.75	0.86
32	A"	726	726	38.30	0.32	0.75	0.86
33	A"	480	480	9.72	0.48	0.75	0.86
34	A"	431	431	0.01	0.04	0.75	0.86
35	A"	256	256	8.59	1.44	0.75	0.86
36	A"	139	139	1.96	2.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.580
C2	-1.012	-0.390
C3	-0.679	-1.742
C4	0.670	-2.128
C5	1.682	-1.160
C6	1.346	0.197
C7	-0.385	2.010
O8	-1.559	2.416
H9	0.474	2.704
H10	-2.042	-0.051
H11	-1.457	-2.496
H12	0.930	-3.179
H13	2.721	-1.464
H14	2.123	0.955

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4020	2.4200	2.7897	2.4202	1.4000	1.4807	2.4083	2.1759	2.1370	3.4037	3.8729	3.4034	2.1555
C2	1.4020		1.3932	2.4188	2.8021	2.4306	2.4801	2.8582	3.4321	1.0834	2.1525	3.3994	3.8849	3.4113
C3	2.4200	1.3932		1.4029	2.4318	2.8042	3.7639	4.2503	4.5935	2.1717	1.0828	2.1576	3.4117	3.8895
C4	2.7897	2.4188	1.4029		1.4003	2.4210	4.2702	5.0608	4.8357	3.4152	2.1583	1.0832	2.1561	3.4083
C5	2.4202	2.8021	2.4318	1.4003		1.3976	3.7845	4.8260	4.0483	3.8850	3.4111	2.1543	1.0828	2.1608
C6	1.4000	2.4306	2.8042	2.4210	1.3976		2.5075	3.6560	2.6546	3.3971	3.8870	3.4014	2.1557	1.0853
C7	1.4807	2.4801	3.7639	4.2702	3.7845	2.5075		1.2419	1.1048	2.6441	4.6314	5.3533	4.6603	2.7209
O8	2.4083	2.8582	4.2503	5.0608	4.8260	3.6560	1.2419		2.0536	2.5137	4.9126	6.1238	5.7768	3.9610
H9	2.1759	3.4321	4.5935	4.8357	4.0483	2.6546	1.1048	2.0536		3.7309	5.5467	5.9007	4.7349	2.4032
H10	2.1370	1.0834	2.1717	3.4152	3.8850	3.3971	2.6441	2.5137	3.7309		2.5134	4.3147	4.9677	4.2842
H11	3.4037	2.1525	1.0828	2.1583	3.4111	3.8870	4.6314	4.9126	5.5467	2.5134		2.4834	4.3036	4.9723
H12	3.8729	3.3994	2.1576	1.0832	2.1543	3.4014	5.3533	6.1238	5.9007	4.3147	2.4834		2.4795	4.3028
H13	3.4034	3.8849	3.4117	2.1561	1.0828	2.1557	4.6603	5.7768	4.7349	4.9677	4.3036	2.4795		2.4920
H14	2.1555	3.4113	3.8895	3.4083	2.1608	1.0853	2.7209	3.9610	2.4032	4.2842	4.9723	4.3028	2.4920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.940	C1	C2	H10	118.027
C1	C6	C5	119.787	C1	C6	H14	119.759
C1	C7	O8	124.163	C1	C7	H9	113.823
C2	C1	C6	120.322	C2	C1	C7	118.684
C2	C3	C4	119.779	C2	C3	H11	120.251
C3	C2	H10	122.034	C3	C4	C5	120.337
C3	C4	H12	119.876	C4	C3	H11	119.970
C4	C5	C6	119.835	C4	C5	H13	119.985
C5	C4	H12	119.787	C5	C6	H14	120.454
C6	C1	C7	120.993	C6	C5	H13	120.180
O8	C7	H9	122.014

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP/3-21G

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	-0.137
2	C	-0.164
3	C	-0.190
4	C	-0.183
5	C	-0.188
6	C	-0.193
7	C	0.283
8	O	-0.428
9	H	0.162
10	H	0.224
11	H	0.204
12	H	0.204
13	H	0.203
14	H	0.202

	x	y	z	Total
	2.189	-2.022	0.000	2.980
CHELPG
AIM
ESP

	x	y	z
x	11.813	-1.082	0.000
y	-1.082	13.579	-0.000
z	0.000	-0.000	2.794

<r²>	262.497
(<r²>)^1/2	16.202

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)