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	hartrees
Energy at 0K	-343.668173
Energy at 298.15K
HF Energy	-343.668173
Nuclear repulsion energy	320.555639

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'	3224	3111	11.56	225.66	0.10	0.19
2	A'	3216	3103	9.09	29.34	0.27	0.42
3	A'	3206	3094	9.03	77.48	0.74	0.85
4	A'	3195	3083	0.90	67.68	0.72	0.84
5	A'	3182	3070	3.98	45.08	0.47	0.64
6	A'	2916	2814	134.10	111.54	0.30	0.46
7	A'	1717	1657	123.57	49.97	0.32	0.48
8	A'	1633	1575	24.14	78.73	0.53	0.69
9	A'	1614	1557	19.72	19.01	0.52	0.68
10	A'	1542	1488	0.19	1.19	0.27	0.42
11	A'	1511	1458	16.11	2.03	0.27	0.42
12	A'	1441	1390	1.73	4.20	0.62	0.76
13	A'	1378	1329	14.84	2.32	0.73	0.85
14	A'	1330	1283	4.53	0.38	0.47	0.64
15	A'	1244	1200	28.37	11.45	0.40	0.57
16	A'	1231	1188	1.80	6.01	0.67	0.80
17	A'	1216	1174	55.63	17.06	0.22	0.36
18	A'	1116	1076	5.35	0.43	0.59	0.74
19	A'	1059	1021	5.22	0.12	0.27	0.42
20	A'	1035	999	0.24	34.33	0.12	0.21
21	A'	847	818	30.01	11.45	0.17	0.29
22	A'	677	654	22.39	2.72	0.41	0.58
23	A'	657	634	0.46	5.21	0.75	0.86
24	A'	450	434	0.03	5.87	0.34	0.50
25	A'	222	214	8.12	0.56	0.60	0.75
26	A"	1076	1039	1.17	7.67	0.75	0.86
27	A"	1046	1009	0.01	0.24	0.75	0.86
28	A"	1023	987	0.14	0.00	0.75	0.86
29	A"	963	929	1.85	1.03	0.75	0.86
30	A"	884	853	0.11	5.72	0.75	0.86
31	A"	783	756	33.92	2.06	0.75	0.86
32	A"	732	707	52.05	0.54	0.75	0.86
33	A"	483	466	9.29	0.53	0.75	0.86
34	A"	432	417	0.00	0.04	0.75	0.86
35	A"	258	249	8.31	1.28	0.75	0.86
36	A"	141	136	1.92	2.84	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.580
C2	-1.014	-0.387
C3	-0.686	-1.738
C4	0.660	-2.127
C5	1.674	-1.164
C6	1.344	0.191
C7	-0.378	2.008
O8	-1.542	2.421
H9	0.490	2.695
H10	-2.042	-0.044
H11	-1.466	-2.490
H12	0.918	-3.180
H13	2.713	-1.472
H14	2.122	0.948

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4012	2.4176	2.7863	2.4177	1.3992	1.4773	2.4017	2.1713	2.1357	3.4022	3.8702	3.4017	2.1541
C2	1.4012		1.3906	2.4146	2.7984	2.4279	2.4780	2.8573	3.4297	1.0838	2.1511	3.3959	3.8819	3.4088
C3	2.4176	1.3906		1.4009	2.4288	2.8004	3.7590	4.2466	4.5868	2.1702	1.0836	2.1562	3.4092	3.8861
C4	2.7863	2.4146	1.4009		1.3983	2.4167	4.2634	5.0532	4.8252	3.4118	2.1570	1.0840	2.1549	3.4049
C5	2.4177	2.7984	2.4288	1.3983		1.3948	3.7783	4.8166	4.0370	3.8816	3.4087	2.1530	1.0835	2.1591
C6	1.3992	2.4279	2.8004	2.4167	1.3948		2.5036	3.6474	2.6458	3.3946	3.8839	3.3977	2.1541	1.0858
C7	1.4773	2.4780	3.7590	4.2634	3.7783	2.5036		1.2351	1.1074	2.6423	4.6278	5.3474	4.6549	2.7162
O8	2.4017	2.8573	4.2466	5.0532	4.8166	3.6474	1.2351		2.0508	2.5156	4.9117	6.1173	5.7675	3.9497
H9	2.1713	3.4297	4.5868	4.8252	4.0370	2.6458	1.1074	2.0508		3.7308	5.5421	5.8907	4.7232	2.3912
H10	2.1357	1.0838	2.1702	3.4118	3.8816	3.3946	2.6423	2.5156	3.7308		2.5127	4.3120	4.9651	4.2814
H11	3.4022	2.1511	1.0836	2.1570	3.4087	3.8839	4.6278	4.9117	5.5421	2.5127		2.4815	4.3013	4.9697
H12	3.8702	3.3959	2.1562	1.0840	2.1530	3.3977	5.3474	6.1173	5.8907	4.3120	2.4815		2.4779	4.3000
H13	3.4017	3.8819	3.4092	2.1549	1.0835	2.1541	4.6549	5.7675	4.7232	4.9651	4.3013	2.4779		2.4910
H14	2.1541	3.4088	3.8861	3.4049	2.1591	1.0858	2.7162	3.9497	2.3912	4.2814	4.9697	4.3000	2.4910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.979	C1	C2	H10	117.933
C1	C6	C5	119.835	C1	C6	H14	119.664
C1	C7	O8	124.370	C1	C7	H9	113.520
C2	C1	C6	120.220	C2	C1	C7	118.802
C2	C3	C4	119.766	C2	C3	H11	120.275
C3	C2	H10	122.088	C3	C4	C5	120.380
C3	C4	H12	119.852	C4	C3	H11	119.960
C4	C5	C6	119.820	C4	C5	H13	119.979
C5	C4	H12	119.768	C5	C6	H14	120.501
C6	C1	C7	120.978	C6	C5	H13	120.201
O8	C7	H9	122.109

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYP/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	-0.107
2	C	-0.159
3	C	-0.184
4	C	-0.175
5	C	-0.181
6	C	-0.190
7	C	0.270
8	O	-0.434
9	H	0.158
10	H	0.216
11	H	0.197
12	H	0.198
13	H	0.196
14	H	0.195

	x	y	z	Total
	2.220	-2.164	0.000	3.100
CHELPG
AIM
ESP

	x	y	z
x	11.884	-1.135	0.000
y	-1.135	13.875	0.000
z	0.000	0.000	2.842

<r²>	261.613
(<r²>)^1/2	16.174

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)