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	hartrees
Energy at 0K	-343.534552
Energy at 298.15K
HF Energy	-343.534552
Nuclear repulsion energy	320.814613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3100	10.49
2	A'	3223	3092	7.00
3	A'	3213	3083	6.88
4	A'	3202	3072	0.78
5	A'	3188	3059	3.25
6	A'	2926	2807	131.61
7	A'	1727	1657	126.55
8	A'	1642	1576	24.96
9	A'	1624	1558	19.50
10	A'	1541	1478	0.19
11	A'	1509	1448	18.10
12	A'	1437	1379	2.07
13	A'	1374	1318	13.46
14	A'	1350	1295	5.15
15	A'	1248	1198	42.01
16	A'	1231	1181	2.08
17	A'	1218	1169	43.48
18	A'	1117	1072	6.50
19	A'	1059	1016	4.79
20	A'	1038	996	0.18
21	A'	850	816	30.20
22	A'	676	649	22.21
23	A'	654	627	0.68
24	A'	449	431	0.03
25	A'	218	209	8.37
26	A"	1078	1034	1.74
27	A"	1047	1005	0.02
28	A"	1024	983	0.15
29	A"	963	924	1.90
30	A"	884	848	0.13
31	A"	783	751	39.28
32	A"	731	701	61.17
33	A"	480	461	11.25
34	A"	429	411	0.00
35	A"	257	246	9.21
36	A"	141	135	1.88

Atom	x (Å)	y (Å)
C1	0.000	0.579
C2	-1.015	-0.385
C3	-0.688	-1.736
C4	0.656	-2.126
C5	1.671	-1.165
C6	1.342	0.189
C7	-0.373	2.005
O8	-1.535	2.422
H9	0.498	2.690
H10	-2.044	-0.041
H11	-1.470	-2.487
H12	0.912	-3.180
H13	2.710	-1.475
H14	2.123	0.946

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3996	2.4147	2.7826	2.4150	1.3978	1.4748	2.3992	2.1695	2.1357	3.4004	3.8678	3.4003	2.1542
C2	1.3996		1.3896	2.4126	2.7965	2.4263	2.4751	2.8553	3.4273	1.0851	2.1511	3.3949	3.8811	3.4083
C3	2.4147	1.3896		1.3996	2.4270	2.7982	3.7544	4.2436	4.5822	2.1704	1.0847	2.1558	3.4084	3.8851
C4	2.7826	2.4126	1.3996		1.3971	2.4145	4.2572	5.0482	4.8184	3.4110	2.1568	1.0851	2.1547	3.4039
C5	2.4150	2.7965	2.4270	1.3971		1.3936	3.7724	4.8113	4.0300	3.8809	3.4079	2.1527	1.0846	2.1592
C6	1.3978	2.4263	2.7982	2.4145	1.3936		2.4985	3.6425	2.6399	3.3942	3.8829	3.3965	2.1540	1.0870
C7	1.4748	2.4751	3.7544	4.2572	3.7724	2.4985		1.2344	1.1081	2.6415	4.6248	5.3424	4.6498	2.7115
O8	2.3992	2.8553	4.2436	5.0482	4.8113	3.6425	1.2344		2.0505	2.5152	4.9102	6.1136	5.7630	3.9445
H9	2.1695	3.4273	4.5822	4.8184	4.0300	2.6399	1.1081	2.0505		3.7308	5.5391	5.8848	4.7163	2.3838
H10	2.1357	1.0851	2.1704	3.4110	3.8809	3.3942	2.6415	2.5152	3.7308		2.5129	4.3120	4.9656	4.2818
H11	3.4004	2.1511	1.0847	2.1568	3.4079	3.8829	4.6248	4.9102	5.5391	2.5129		2.4813	4.3013	4.9698
H12	3.8678	3.3949	2.1558	1.0851	2.1527	3.3965	5.3424	6.1136	5.8848	4.3120	2.4813		2.4777	4.2999
H13	3.4003	3.8811	3.4084	2.1547	1.0846	2.1540	4.6498	5.7630	4.7163	4.9656	4.3013	2.4777		2.4913
H14	2.1542	3.4083	3.8851	3.4039	2.1592	1.0870	2.7115	3.9445	2.3838	4.2818	4.9698	4.2999	2.4913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.928	C1	C2	H10	117.980
C1	C6	C5	119.796	C1	C6	H14	119.690
C1	C7	O8	124.410	C1	C7	H9	113.509
C2	C1	C6	120.303	C2	C1	C7	118.853
C2	C3	C4	119.761	C2	C3	H11	120.272
C3	C2	H10	122.092	C3	C4	C5	120.408
C3	C4	H12	119.839	C4	C3	H11	119.966
C4	C5	C6	119.804	C4	C5	H13	119.984
C5	C4	H12	119.753	C5	C6	H14	120.514
C6	C1	C7	120.844	C6	C5	H13	120.212
O8	C7	H9	122.081

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3PW91/3-21G*

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	-0.134
2	C	-0.181
3	C	-0.214
4	C	-0.204
5	C	-0.211
6	C	-0.212
7	C	0.265
8	O	-0.440
9	H	0.180
10	H	0.247
11	H	0.227
12	H	0.228
13	H	0.226
14	H	0.224

	x	y	z	Total
	2.259	-2.205	0.000	3.157
CHELPG
AIM
ESP

	x	y	z
x	11.862	-1.127	0.000
y	-1.127	13.851	0.000
z	0.000	0.000	2.866

<r²>	261.028
(<r²>)^1/2	16.156

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)