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	hartrees
Energy at 0K	-345.698985
Energy at 298.15K
HF Energy	-345.698985
Nuclear repulsion energy	321.786267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3091	8.25
2	A'	3191	3084	12.93
3	A'	3181	3075	13.08
4	A'	3169	3064	1.26
5	A'	3159	3054	4.13
6	A'	2877	2782	121.93
7	A'	1777	1717	253.30
8	A'	1642	1588	30.51
9	A'	1625	1571	11.82
10	A'	1527	1477	0.43
11	A'	1492	1442	13.42
12	A'	1423	1376	5.55
13	A'	1356	1311	5.91
14	A'	1338	1294	16.75
15	A'	1226	1185	54.88
16	A'	1191	1151	26.03
17	A'	1186	1147	3.26
18	A'	1103	1067	4.50
19	A'	1047	1012	2.55
20	A'	1022	988	0.76
21	A'	841	813	33.10
22	A'	664	642	23.61
23	A'	633	612	0.37
24	A'	443	429	0.29
25	A'	221	213	7.64
26	A"	1040	1005	0.87
27	A"	1022	988	0.04
28	A"	1004	970	0.02
29	A"	950	918	1.29
30	A"	871	842	0.02
31	A"	769	743	42.76
32	A"	710	687	29.68
33	A"	469	453	6.32
34	A"	420	406	0.08
35	A"	237	230	7.17
36	A"	119	115	4.38

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.040	-0.363
C3	-0.751	-1.717
C4	0.575	-2.148
C5	1.614	-1.224
C6	1.325	0.134
C7	-0.289	2.020
O8	-1.395	2.507
H9	0.612	2.667
H10	-2.060	-0.004
H11	-1.554	-2.443
H12	0.796	-3.208
H13	2.641	-1.562
H14	2.126	0.863

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3979	2.4086	2.7795	2.4138	1.3949	1.4779	2.3862	2.1841	2.1384	3.3907	3.8615	3.3948	2.1461
C2	1.3979		1.3846	2.4072	2.7896	2.4163	2.4991	2.8921	3.4518	1.0813	2.1420	3.3856	3.8711	3.3953
C3	2.4086	1.3846		1.3945	2.4158	2.7818	3.7663	4.2731	4.5921	2.1560	1.0817	2.1485	3.3958	3.8651
C4	2.7795	2.4072	1.3945		1.3902	2.4025	4.2573	5.0550	4.8161	3.3971	2.1490	1.0820	2.1476	3.3876
C5	2.4138	2.7896	2.4158	1.3902		1.3887	3.7612	4.7931	4.0185	3.8707	3.3937	2.1449	1.0815	2.1494
C6	1.3949	2.4163	2.7818	2.4025	1.3887		2.4822	3.6094	2.6317	3.3872	3.8634	3.3830	2.1470	1.0834
C7	1.4779	2.4991	3.7663	4.2573	3.7612	2.4822		1.2085	1.1094	2.6895	4.6388	5.3393	4.6279	2.6780
O8	2.3862	2.8921	4.2731	5.0550	4.7931	3.6094	1.2085		2.0137	2.5972	4.9522	6.1202	5.7311	3.8860
H9	2.1841	3.4518	4.5921	4.8161	4.0185	2.6317	1.1094	2.0137		3.7783	5.5503	5.8779	4.6910	2.3554
H10	2.1384	1.0813	2.1560	3.3971	3.8707	3.3872	2.6895	2.5972	3.7783		2.4908	4.2920	4.9522	4.2747
H11	3.3907	2.1420	1.0817	2.1490	3.3937	3.8634	4.6388	4.9522	5.5503	2.4908		2.4717	4.2862	4.9468
H12	3.8615	3.3856	2.1485	1.0820	2.1449	3.3830	5.3393	6.1202	5.8779	4.2920	2.4717		2.4716	4.2822
H13	3.3948	3.8711	3.3958	2.1476	1.0815	2.1470	4.6279	5.7311	4.6910	4.9522	4.2862	2.4716		2.4792
H14	2.1461	3.3953	3.8651	3.3876	2.1494	1.0834	2.6780	3.8860	2.3554	4.2747	4.9468	4.2822	2.4792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.907	C1	C2	H10	118.652
C1	C6	C5	120.256	C1	C6	H14	119.458
C1	C7	O8	125.016	C1	C7	H9	114.417
C2	C1	C6	119.813	C2	C1	C7	120.664
C2	C3	C4	120.029	C2	C3	H11	120.077
C3	C2	H10	121.441	C3	C4	C5	120.336
C3	C4	H12	119.820	C4	C3	H11	119.894
C4	C5	C6	119.659	C4	C5	H13	120.135
C5	C4	H12	119.843	C5	C6	H14	120.287
C6	C1	C7	119.523	C6	C5	H13	120.206
O8	C7	H9	120.567

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.040
2	C	-0.105
3	C	-0.102
4	C	-0.093
5	C	-0.103
6	C	-0.115
7	C	0.123
8	O	-0.267
9	H	0.046
10	H	0.127
11	H	0.114
12	H	0.115
13	H	0.112
14	H	0.107

	x	y	z	Total
	2.257	-2.510	0.000	3.376
CHELPG
AIM
ESP

	x	y	z
x	13.480	-1.118	0.000
y	-1.118	16.065	0.000
z	0.000	0.000	5.847

<r²>	261.184
(<r²>)^1/2	16.161

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)