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	hartrees
Energy at 0K	-345.511046
Energy at 298.15K
HF Energy	-345.511046
Nuclear repulsion energy	321.603635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3088	9.70
2	A'	3200	3081	19.49
3	A'	3189	3071	18.74
4	A'	3177	3059	1.97
5	A'	3167	3049	5.65
6	A'	2894	2786	141.53
7	A'	1803	1736	258.58
8	A'	1661	1599	29.59
9	A'	1644	1582	11.40
10	A'	1531	1474	0.48
11	A'	1494	1438	13.37
12	A'	1428	1374	9.31
13	A'	1376	1324	5.19
14	A'	1340	1290	16.33
15	A'	1233	1187	60.19
16	A'	1192	1148	20.59
17	A'	1187	1143	2.64
18	A'	1106	1065	6.17
19	A'	1050	1010	2.53
20	A'	1019	981	0.47
21	A'	842	811	32.47
22	A'	663	638	24.02
23	A'	628	605	0.47
24	A'	442	426	0.21
25	A'	217	209	7.72
26	A"	1033	995	0.65
27	A"	1006	968	0.00
28	A"	983	946	0.09
29	A"	935	900	1.52
30	A"	861	829	0.06
31	A"	760	732	51.43
32	A"	705	679	37.61
33	A"	465	448	7.91
34	A"	416	401	0.05
35	A"	239	230	8.47
36	A"	123	118	3.61

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.036	-0.366
C3	-0.741	-1.721
C4	0.588	-2.145
C5	1.623	-1.215
C6	1.328	0.143
C7	-0.305	2.019
O8	-1.416	2.491
H9	0.589	2.682
H10	-2.061	-0.008
H11	-1.544	-2.452
H12	0.816	-3.207
H13	2.656	-1.550
H14	2.130	0.878

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3983	2.4102	2.7805	2.4147	1.3961	1.4776	2.3841	2.1899	2.1410	3.3961	3.8666	3.4000	2.1521
C2	1.3983		1.3861	2.4085	2.7916	2.4187	2.4943	2.8820	3.4542	1.0854	2.1469	3.3910	3.8773	3.4021
C3	2.4102	1.3861		1.3954	2.4183	2.7853	3.7645	4.2650	4.5991	2.1617	1.0858	2.1527	3.4019	3.8729
C4	2.7805	2.4085	1.3954		1.3918	2.4050	4.2580	5.0502	4.8269	3.4031	2.1537	1.0862	2.1522	3.3936
C5	2.4147	2.7916	2.4183	1.3918		1.3898	3.7647	4.7927	4.0320	3.8767	3.4003	2.1495	1.0857	2.1533
C6	1.3961	2.4187	2.7853	2.4050	1.3898		2.4868	3.6115	2.6444	3.3924	3.8712	3.3891	2.1515	1.0876
C7	1.4776	2.4943	3.7645	4.2580	3.7647	2.4868		1.2075	1.1129	2.6814	4.6392	5.3442	4.6368	2.6891
O8	2.3841	2.8820	4.2650	5.0502	4.7927	3.6115	1.2075		2.0139	2.5805	4.9446	6.1191	5.7366	3.8960
H9	2.1899	3.4542	4.5991	4.8269	4.0320	2.6444	1.1129	2.0139		3.7756	5.5595	5.8933	4.7098	2.3731
H10	2.1410	1.0854	2.1617	3.4031	3.8767	3.3924	2.6814	2.5805	3.7756		2.4982	4.3019	4.9624	4.2837
H11	3.3961	2.1469	1.0858	2.1537	3.4003	3.8712	4.6392	4.9446	5.5595	2.4982		2.4773	4.2958	4.9588
H12	3.8666	3.3910	2.1527	1.0862	2.1495	3.3891	5.3442	6.1191	5.8933	4.3019	2.4773		2.4766	4.2912
H13	3.4000	3.8773	3.4019	2.1522	1.0857	2.1515	4.6368	5.7366	4.7098	4.9624	4.2958	2.4766		2.4839
H14	2.1521	3.4021	3.8729	3.3936	2.1533	1.0876	2.6891	3.8960	2.3731	4.2837	4.9588	4.2912	2.4839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.909	C1	C2	H10	118.549
C1	C6	C5	120.172	C1	C6	H14	119.589
C1	C7	O8	124.928	C1	C7	H9	114.693
C2	C1	C6	119.900	C2	C1	C7	120.275
C2	C3	C4	119.976	C2	C3	H11	120.089
C3	C2	H10	121.541	C3	C4	C5	120.370
C3	C4	H12	119.813	C4	C3	H11	119.935
C4	C5	C6	119.672	C4	C5	H13	120.109
C5	C4	H12	119.816	C5	C6	H14	120.240
C6	C1	C7	119.825	C6	C5	H13	120.218
O8	C7	H9	120.379

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3PW91/6-311G*

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	-0.098
2	C	-0.158
3	C	-0.205
4	C	-0.181
5	C	-0.206
6	C	-0.197
7	C	0.106
8	O	-0.298
9	H	0.163
10	H	0.227
11	H	0.212
12	H	0.211
13	H	0.210
14	H	0.213

	x	y	z	Total
	2.251	-2.437	0.000	3.317
CHELPG
AIM
ESP

	x	y	z
x	12.908	-1.087	0.000
y	-1.087	15.231	0.000
z	0.000	0.000	4.802

<r²>	260.825
(<r²>)^1/2	16.150

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)