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	hartrees
Energy at 0K	-345.169022
Energy at 298.15K
HF Energy	-345.169022
Nuclear repulsion energy	318.706177

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'	3138	3120	12.25	320.64	0.11	0.19
2	A'	3133	3114	11.00	37.85	0.31	0.47
3	A'	3123	3105	9.60	103.90	0.74	0.85
4	A'	3112	3094	0.65	87.82	0.69	0.82
5	A'	3098	3080	4.62	53.44	0.39	0.56
6	A'	2775	2759	151.95	160.65	0.30	0.46
7	A'	1734	1724	209.26	68.01	0.37	0.54
8	A'	1608	1599	27.79	76.19	0.52	0.68
9	A'	1592	1583	12.37	9.65	0.50	0.67
10	A'	1469	1461	1.99	0.79	0.30	0.46
11	A'	1437	1428	13.73	1.55	0.31	0.48
12	A'	1386	1378	3.57	2.03	0.65	0.79
13	A'	1351	1344	7.81	2.16	0.68	0.81
14	A'	1275	1268	14.41	1.59	0.48	0.64
15	A'	1197	1190	57.07	21.40	0.25	0.40
16	A'	1140	1133	6.97	5.20	0.41	0.58
17	A'	1137	1130	9.85	9.32	0.52	0.68
18	A'	1064	1058	7.89	0.99	0.21	0.34
19	A'	1017	1011	3.10	15.35	0.10	0.18
20	A'	985	980	0.30	19.98	0.09	0.16
21	A'	820	815	27.07	10.60	0.13	0.23
22	A'	640	636	18.98	3.20	0.37	0.54
23	A'	605	601	0.44	5.41	0.75	0.86
24	A'	429	426	0.15	6.88	0.36	0.53
25	A'	210	209	6.67	0.47	0.52	0.69
26	A"	999	994	0.26	5.59	0.75	0.86
27	A"	981	976	0.01	0.68	0.75	0.86
28	A"	963	957	0.03	0.15	0.75	0.86
29	A"	913	907	0.88	0.87	0.75	0.86
30	A"	840	835	0.03	5.46	0.75	0.86
31	A"	742	738	28.25	1.68	0.75	0.86
32	A"	687	683	24.41	0.29	0.75	0.86
33	A"	455	453	4.92	0.54	0.75	0.86
34	A"	403	401	0.04	0.00	0.75	0.86
35	A"	237	236	5.15	1.13	0.75	0.86
36	A"	123	122	2.29	2.99	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.581
C2	-1.041	-0.372
C3	-0.738	-1.736
C4	0.606	-2.158
C5	1.646	-1.215
C6	1.343	0.154
C7	-0.320	2.031
O8	-1.453	2.494
H9	0.590	2.705
H10	-2.078	-0.006
H11	-1.546	-2.482
H12	0.842	-3.233
H13	2.694	-1.549
H14	2.148	0.906

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4112	2.4318	2.8051	2.4358	1.4090	1.4849	2.4024	2.2047	2.1596	3.4312	3.9053	3.4342	2.1728
C2	1.4112		1.3980	2.4296	2.8164	2.4413	2.5086	2.8952	3.4825	1.0998	2.1700	3.4250	3.9162	3.4359
C3	2.4318	1.3980		1.4080	2.4405	2.8112	3.7904	4.2905	4.6358	2.1890	1.1000	2.1758	3.4366	3.9130
C4	2.8051	2.4296	1.4080		1.4048	2.4268	4.2900	5.0872	4.8632	3.4403	2.1762	1.1002	2.1751	3.4304
C5	2.4358	2.8164	2.4405	1.4048		1.4016	3.7943	4.8330	4.0594	3.9158	3.4351	2.1726	1.0997	2.1789
C6	1.4090	2.4413	2.8112	2.4268	1.4016		2.5074	3.6459	2.6599	3.4250	3.9111	3.4235	2.1740	1.1019
C7	1.4849	2.5086	3.7904	4.2900	3.7943	2.5074		1.2242	1.1323	2.6910	4.6768	5.3902	4.6796	2.7124
O8	2.4024	2.8952	4.2905	5.0872	4.8330	3.6459	1.2242		2.0538	2.5770	4.9771	6.1694	5.7917	3.9359
H9	2.2047	3.4825	4.6358	4.8632	4.0594	2.6599	1.1323	2.0538		3.8040	5.6100	5.9431	4.7462	2.3803
H10	2.1596	1.0998	2.1890	3.4403	3.9158	3.4250	2.6910	2.5770	3.8040		2.5327	4.3519	5.0155	4.3240
H11	3.4312	2.1700	1.1000	2.1762	3.4351	3.9111	4.6768	4.9771	5.6100	2.5327		2.5034	4.3415	5.0129
H12	3.9053	3.4250	2.1758	1.1002	2.1726	3.4235	5.3902	6.1694	5.9431	4.3519	2.5034		2.5026	4.3398
H13	3.4342	3.9162	3.4366	2.1751	1.0997	2.1740	4.6796	5.7917	4.7462	5.0155	4.3415	2.5026		2.5150
H14	2.1728	3.4359	3.9130	3.4304	2.1789	1.1019	2.7124	3.9359	2.3803	4.3240	5.0129	4.3398	2.5150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.920	C1	C2	H10	118.119
C1	C6	C5	120.135	C1	C6	H14	119.339
C1	C7	O8	124.664	C1	C7	H9	114.109
C2	C1	C6	119.912	C2	C1	C7	120.020
C2	C3	C4	119.961	C2	C3	H11	120.152
C3	C2	H10	121.960	C3	C4	C5	120.370
C3	C4	H12	119.827	C4	C3	H11	119.887
C4	C5	C6	119.701	C4	C5	H13	120.066
C5	C4	H12	119.803	C5	C6	H14	120.526
C6	C1	C7	120.068	C6	C5	H13	120.234
O8	C7	H9	121.227

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBE/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	-0.083
2	C	0.055
3	C	0.033
4	C	0.032
5	C	0.030
6	C	0.021
7	C	0.174
8	O	-0.172
9	H	-0.022
10	H	-0.017
11	H	-0.008
12	H	-0.009
13	H	-0.011
14	H	-0.023

	x	y	z	Total
	1.999	-2.295	0.000	3.044
CHELPG
AIM
ESP

	x	y	z
x	13.444	-1.081	0.000
y	-1.081	16.116	0.000
z	0.000	0.000	4.418

<r²>	264.663
(<r²>)^1/2	16.268

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)