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	hartrees
Energy at 0K	-345.597957
Energy at 298.15K
HF Energy	-345.597957
Nuclear repulsion energy	320.210229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3094	7.47
2	A'	3207	3087	13.94
3	A'	3197	3077	14.62
4	A'	3185	3067	1.28
5	A'	3175	3056	4.65
6	A'	2914	2805	115.42
7	A'	1774	1708	296.27
8	A'	1648	1586	34.55
9	A'	1630	1569	12.65
10	A'	1526	1469	1.25
11	A'	1489	1434	11.79
12	A'	1425	1372	5.98
13	A'	1367	1316	5.06
14	A'	1338	1288	16.98
15	A'	1228	1182	60.43
16	A'	1191	1147	23.86
17	A'	1186	1142	3.51
18	A'	1104	1062	4.95
19	A'	1045	1006	2.60
20	A'	1014	977	0.64
21	A'	838	807	31.87
22	A'	659	635	24.64
23	A'	628	605	0.40
24	A'	442	426	0.25
25	A'	219	210	8.04
26	A"	1031	992	1.40
27	A"	1012	975	0.05
28	A"	996	959	0.03
29	A"	942	907	1.45
30	A"	865	833	0.01
31	A"	759	731	59.44
32	A"	697	671	25.07
33	A"	463	445	6.72
34	A"	417	401	0.11
35	A"	236	227	8.30
36	A"	120	115	5.01

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.047	-0.363
C3	-0.758	-1.725
C4	0.575	-2.159
C5	1.620	-1.231
C6	1.332	0.134
C7	-0.285	2.027
O8	-1.399	2.520
H9	0.616	2.678
H10	-2.071	-0.002
H11	-1.565	-2.452
H12	0.796	-3.223
H13	2.651	-1.571
H14	2.138	0.864

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4051	2.4206	2.7935	2.4260	1.4026	1.4807	2.3967	2.1926	2.1492	3.4064	3.8798	3.4108	2.1575
C2	1.4051		1.3921	2.4202	2.8049	2.4300	2.5089	2.9046	3.4664	1.0855	2.1519	3.4025	3.8908	3.4131
C3	2.4206	1.3921		1.4017	2.4286	2.7967	3.7818	4.2931	4.6125	2.1660	1.0860	2.1587	3.4127	3.8843
C4	2.7935	2.4202	1.4017		1.3979	2.4152	4.2741	5.0789	4.8381	3.4137	2.1593	1.0863	2.1583	3.4039
C5	2.4260	2.8049	2.4286	1.3979		1.3957	3.7746	4.8157	4.0366	3.8902	3.4106	2.1553	1.0858	2.1587
C6	1.4026	2.4300	2.7967	2.4152	1.3957		2.4893	3.6264	2.6430	3.4051	3.8826	3.3995	2.1564	1.0877
C7	1.4807	2.5089	3.7818	4.2741	3.7746	2.4893		1.2186	1.1115	2.7033	4.6583	5.3604	4.6444	2.6871
O8	2.3967	2.9046	4.2931	5.0789	4.8157	3.6264	1.2186		2.0216	2.6100	4.9746	6.1484	5.7574	3.9054
H9	2.1926	3.4664	4.6125	4.8381	4.0366	2.6430	1.1115	2.0216		3.7952	5.5744	5.9041	4.7119	2.3677
H10	2.1492	1.0855	2.1660	3.4137	3.8902	3.4051	2.7033	2.6100	3.7952		2.5015	4.3121	4.9760	4.2967
H11	3.4064	2.1519	1.0860	2.1593	3.4106	3.8826	4.6583	4.9746	5.5744	2.5015		2.4836	4.3070	4.9703
H12	3.8798	3.4025	2.1587	1.0863	2.1553	3.3995	5.3604	6.1484	5.9041	4.3121	2.4836		2.4839	4.3018
H13	3.4108	3.8908	3.4127	2.1583	1.0858	2.1564	4.6444	5.7574	4.7119	4.9760	4.3070	2.4839		2.4892
H14	2.1575	3.4131	3.8843	3.4039	2.1587	1.0877	2.6871	3.9054	2.3677	4.2967	4.9703	4.3018	2.4892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.848	C1	C2	H10	118.739
C1	C6	C5	120.216	C1	C6	H14	119.541
C1	C7	O8	124.934	C1	C7	H9	114.777
C2	C1	C6	119.878	C2	C1	C7	120.756
C2	C3	C4	120.055	C2	C3	H11	120.034
C3	C2	H10	121.413	C3	C4	C5	120.334
C3	C4	H12	119.830	C4	C3	H11	119.911
C4	C5	C6	119.669	C4	C5	H13	120.160
C5	C4	H12	119.836	C5	C6	H14	120.243
C6	C1	C7	119.366	C6	C5	H13	120.171
O8	C7	H9	120.289

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/6-31+G**

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	0.462
2	C	0.243
3	C	-0.150
4	C	-0.094
5	C	-0.099
6	C	-0.725
7	C	-0.053
8	O	-0.382
9	H	0.106
10	H	0.160
11	H	0.134
12	H	0.133
13	H	0.133
14	H	0.131

	x	y	z	Total
	2.420	-2.683	0.000	3.613
CHELPG
AIM
ESP

	x	y	z
x	13.981	-1.309	0.000
y	-1.309	16.542	0.000
z	0.000	0.000	6.776

<r²>	263.744
(<r²>)^1/2	16.240

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)