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	hartrees
Energy at 0K	-345.153020
Energy at 298.15K
HF Energy	-345.153020
Nuclear repulsion energy	319.104946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3102	13.05
2	A'	3139	3096	12.77
3	A'	3130	3087	10.82
4	A'	3119	3076	0.75
5	A'	3105	3063	5.16
6	A'	2798	2760	144.52
7	A'	1740	1716	201.83
8	A'	1611	1589	28.69
9	A'	1595	1573	12.22
10	A'	1483	1463	1.60
11	A'	1451	1431	13.26
12	A'	1392	1372	4.60
13	A'	1368	1349	6.29
14	A'	1294	1276	14.29
15	A'	1202	1186	57.40
16	A'	1157	1141	9.32
17	A'	1153	1138	13.67
18	A'	1076	1061	6.18
19	A'	1023	1009	1.91
20	A'	988	974	0.26
21	A'	822	810	27.31
22	A'	642	634	19.62
23	A'	608	600	0.42
24	A'	430	424	0.20
25	A'	211	208	7.06
26	A"	994	981	0.50
27	A"	969	955	0.00
28	A"	947	934	0.09
29	A"	904	892	1.27
30	A"	836	825	0.04
31	A"	737	726	39.18
32	A"	681	672	19.29
33	A"	448	442	3.83
34	A"	402	396	0.10
35	A"	234	231	5.60
36	A"	122	120	3.02

Atom	x (Å)	y (Å)
C1	0.000	0.579
C2	-1.042	-0.371
C3	-0.741	-1.734
C4	0.600	-2.157
C5	1.642	-1.216
C6	1.341	0.151
C7	-0.312	2.028
O8	-1.445	2.499
H9	0.593	2.695
H10	-2.074	-0.005
H11	-1.546	-2.475
H12	0.834	-3.226
H13	2.683	-1.551
H14	2.143	0.898

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4100	2.4285	2.8005	2.4325	1.4076	1.4827	2.4029	2.1979	2.1542	3.4226	3.8948	3.4256	2.1667
C2	1.4100		1.3962	2.4267	2.8143	2.4399	2.5074	2.8975	3.4747	1.0940	2.1635	3.4164	3.9081	3.4288
C3	2.4285	1.3962		1.4066	2.4386	2.8086	3.7864	4.2909	4.6256	2.1828	1.0941	2.1693	3.4292	3.9047
C4	2.8005	2.4267	1.4066		1.4033	2.4236	4.2832	5.0849	4.8518	3.4322	2.1701	1.0943	2.1691	3.4223
C5	2.4325	2.8143	2.4386	1.4033		1.3997	3.7873	4.8298	4.0493	3.9078	3.4276	2.1662	1.0939	2.1728
C6	1.4076	2.4399	2.8086	2.4236	1.3997		2.5015	3.6432	2.6518	3.4182	3.9026	3.4147	2.1674	1.0961
C7	1.4827	2.5074	3.7864	4.2832	3.7873	2.5015		1.2263	1.1245	2.6900	4.6688	5.3775	4.6671	2.7028
O8	2.4029	2.8975	4.2909	5.0849	4.8298	3.6432	1.2263		2.0472	2.5817	4.9745	6.1614	5.7827	3.9286
H9	2.1979	3.4747	4.6256	4.8518	4.0493	2.6518	1.1245	2.0472		3.7950	5.5949	5.9259	4.7325	2.3730
H10	2.1542	1.0940	2.1828	3.4322	3.9078	3.4182	2.6900	2.5817	3.7950		2.5252	4.3388	5.0017	4.3123
H11	3.4226	2.1635	1.0941	2.1701	3.4276	3.9026	4.6688	4.9745	5.5949	2.5252		2.4957	4.3293	4.9987
H12	3.8948	3.4164	2.1693	1.0943	2.1662	3.4147	5.3775	6.1614	5.9259	4.3388	2.4957		2.4953	4.3269
H13	3.4256	3.9081	3.4292	2.1691	1.0939	2.1674	4.6671	5.7827	4.7325	5.0017	4.3293	2.4953		2.5079
H14	2.1667	3.4288	3.9047	3.4223	2.1728	1.0961	2.7028	3.9286	2.3730	4.3123	4.9987	4.3269	2.5079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.862	C1	C2	H10	118.155
C1	C6	C5	120.102	C1	C6	H14	119.330
C1	C7	O8	124.729	C1	C7	H9	114.221
C2	C1	C6	119.983	C2	C1	C7	120.166
C2	C3	C4	119.953	C2	C3	H11	120.148
C3	C2	H10	121.984	C3	C4	C5	120.422
C3	C4	H12	119.796	C4	C3	H11	119.899
C4	C5	C6	119.679	C4	C5	H13	120.092
C5	C4	H12	119.783	C5	C6	H14	120.568
C6	C1	C7	119.851	C6	C5	H13	120.229
O8	C7	H9	121.050

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBEultrafine/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	0.055
2	C	-0.102
3	C	-0.100
4	C	-0.086
5	C	-0.101
6	C	-0.124
7	C	0.217
8	O	-0.384
9	H	0.067
10	H	0.126
11	H	0.110
12	H	0.109
13	H	0.108
14	H	0.106

	x	y	z	Total
	2.099	-2.438	0.000	3.217
CHELPG
AIM
ESP

All results from a given calculation for C6H5CHO (benzaldehyde)

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

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)