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	hartrees
Energy at 0K	-345.447170
Energy at 298.15K
HF Energy	-345.447170
Nuclear repulsion energy	321.082487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3091	8.29
2	A'	3218	3084	13.45
3	A'	3208	3074	13.46
4	A'	3196	3063	1.25
5	A'	3184	3052	4.75
6	A'	2907	2786	131.91
7	A'	1815	1739	231.45
8	A'	1668	1599	28.06
9	A'	1651	1582	11.24
10	A'	1533	1469	0.92
11	A'	1497	1434	13.04
12	A'	1431	1371	8.71
13	A'	1388	1330	5.84
14	A'	1336	1281	15.75
15	A'	1237	1186	60.19
16	A'	1191	1142	16.33
17	A'	1187	1138	4.97
18	A'	1107	1061	5.53
19	A'	1052	1008	1.81
20	A'	1016	974	0.26
21	A'	844	809	31.08
22	A'	661	633	23.16
23	A'	626	600	0.49
24	A'	442	423	0.19
25	A'	216	207	7.91
26	A"	1035	992	0.36
27	A"	1011	969	0.00
28	A"	990	949	0.09
29	A"	941	902	1.56
30	A"	868	832	0.04
31	A"	762	731	45.80
32	A"	704	674	20.85
33	A"	463	444	4.57
34	A"	416	399	0.13
35	A"	238	228	6.95
36	A"	124	119	4.12

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.037	-0.367
C3	-0.740	-1.724
C4	0.593	-2.146
C5	1.629	-1.213
C6	1.332	0.147
C7	-0.307	2.020
O8	-1.427	2.488
H9	0.588	2.682
H10	-2.062	-0.008
H11	-1.541	-2.457
H12	0.822	-3.208
H13	2.663	-1.546
H14	2.131	0.885

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4007	2.4138	2.7839	2.4181	1.3986	1.4780	2.3875	2.1888	2.1425	3.4005	3.8706	3.4039	2.1539
C2	1.4007		1.3886	2.4127	2.7973	2.4243	2.4964	2.8816	3.4557	1.0860	2.1499	3.3955	3.8835	3.4072
C3	2.4138	1.3886		1.3978	2.4233	2.7911	3.7684	4.2672	4.6017	2.1664	1.0863	2.1550	3.4071	3.8793
C4	2.7839	2.4127	1.3978		1.3946	2.4092	4.2619	5.0551	4.8284	3.4089	2.1561	1.0867	2.1552	3.3993
C5	2.4181	2.7973	2.4233	1.3946		1.3920	3.7681	4.7998	4.0320	3.8829	3.4055	2.1521	1.0861	2.1573
C6	1.3986	2.4243	2.7911	2.4092	1.3920		2.4886	3.6184	2.6423	3.3974	3.8774	3.3935	2.1538	1.0882
C7	1.4780	2.4964	3.7684	4.2619	3.7681	2.4886		1.2143	1.1134	2.6816	4.6441	5.3486	4.6409	2.6893
O8	2.3875	2.8816	4.2672	5.0551	4.7998	3.6184	1.2143		2.0247	2.5749	4.9465	6.1242	5.7450	3.9029
H9	2.1888	3.4557	4.6017	4.8284	4.0320	2.6423	1.1134	2.0247		3.7761	5.5631	5.8952	4.7104	2.3690
H10	2.1425	1.0860	2.1664	3.4089	3.8829	3.3974	2.6816	2.5749	3.7761		2.5045	4.3085	4.9691	4.2873
H11	3.4005	2.1499	1.0863	2.1561	3.4055	3.8774	4.6441	4.9465	5.5631	2.5045		2.4797	4.3012	4.9656
H12	3.8706	3.3955	2.1550	1.0867	2.1521	3.3935	5.3486	6.1242	5.8952	4.3085	2.4797		2.4795	4.2975
H13	3.4039	3.8835	3.4071	2.1552	1.0861	2.1538	4.6409	5.7450	4.7104	4.9691	4.3012	2.4795		2.4890
H14	2.1539	3.4072	3.8793	3.3993	2.1573	1.0882	2.6893	3.9029	2.3690	4.2873	4.9656	4.2975	2.4890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.845	C1	C2	H10	118.441
C1	C6	C5	120.111	C1	C6	H14	119.503
C1	C7	O8	124.653	C1	C7	H9	114.530
C2	C1	C6	119.999	C2	C1	C7	120.236
C2	C3	C4	119.966	C2	C3	H11	120.109
C3	C2	H10	121.714	C3	C4	C5	120.411
C3	C4	H12	119.796	C4	C3	H11	119.925
C4	C5	C6	119.667	C4	C5	H13	120.117
C5	C4	H12	119.793	C5	C6	H14	120.386
C6	C1	C7	119.764	C6	C5	H13	120.216
O8	C7	H9	120.817

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3PW91/6-31G**

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	0.011
2	C	-0.116
3	C	-0.125
4	C	-0.109
5	C	-0.126
6	C	-0.141
7	C	0.256
8	O	-0.419
9	H	0.086
10	H	0.154
11	H	0.134
12	H	0.133
13	H	0.132
14	H	0.130

	x	y	z	Total
	2.222	-2.422	0.000	3.287
CHELPG
AIM
ESP

	x	y	z
x	12.553	-1.116	0.000
y	-1.116	14.945	0.000
z	0.000	0.000	3.953

<r²>	260.995
(<r²>)^1/2	16.155

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)