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	hartrees
Energy at 0K	-345.693108
Energy at 298.15K
HF Energy	-345.693108
Nuclear repulsion energy	321.760397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3194	7.78
2	A'	3187	3187	10.59
3	A'	3178	3178	11.06
4	A'	3166	3166	1.47
5	A'	3156	3156	3.07
6	A'	2880	2880	110.08
7	A'	1775	1775	289.13
8	A'	1638	1638	31.92
9	A'	1621	1621	11.31
10	A'	1524	1524	0.70
11	A'	1488	1488	12.02
12	A'	1423	1423	5.69
13	A'	1354	1354	5.44
14	A'	1336	1336	17.06
15	A'	1220	1220	50.27
16	A'	1189	1189	33.03
17	A'	1186	1186	5.55
18	A'	1102	1102	4.33
19	A'	1043	1043	1.61
20	A'	1000	1000	0.18
21	A'	834	834	33.12
22	A'	662	662	23.39
23	A'	629	629	0.32
24	A'	442	442	0.32
25	A'	221	221	7.84
26	A"	1037	1037	1.01
27	A"	1024	1024	0.11
28	A"	1011	1011	0.01
29	A"	951	951	1.23
30	A"	872	872	0.01
31	A"	764	764	53.38
32	A"	697	697	21.86
33	A"	465	465	6.51
34	A"	418	418	0.10
35	A"	235	235	7.40
36	A"	116	116	5.00

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.043	-0.361
C3	-0.757	-1.716
C4	0.568	-2.150
C5	1.610	-1.229
C6	1.324	0.130
C7	-0.281	2.021
O8	-1.384	2.514
H9	0.622	2.665
H10	-2.062	-0.001
H11	-1.561	-2.440
H12	0.787	-3.210
H13	2.636	-1.569
H14	2.127	0.858

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3982	2.4088	2.7794	2.4140	1.3950	1.4779	2.3860	2.1849	2.1401	3.3911	3.8616	3.3951	2.1462
C2	1.3982		1.3848	2.4075	2.7903	2.4169	2.5011	2.8954	3.4538	1.0815	2.1423	3.3859	3.8720	3.3958
C3	2.4088	1.3848		1.3948	2.4163	2.7821	3.7677	4.2765	4.5931	2.1554	1.0818	2.1487	3.3966	3.8656
C4	2.7794	2.4075	1.3948		1.3903	2.4024	4.2572	5.0564	4.8154	3.3971	2.1495	1.0822	2.1480	3.3878
C5	2.4140	2.7903	2.4163	1.3903		1.3887	3.7600	4.7926	4.0168	3.8717	3.3943	2.1451	1.0817	2.1496
C6	1.3950	2.4169	2.7821	2.4024	1.3887		2.4804	3.6075	2.6298	3.3887	3.8639	3.3831	2.1471	1.0836
C7	1.4779	2.5011	3.7677	4.2572	3.7600	2.4804		1.2077	1.1094	2.6948	4.6410	5.3394	4.6263	2.6747
O8	2.3860	2.8954	4.2765	5.0564	4.7926	3.6075	1.2077		2.0119	2.6050	4.9569	6.1221	5.7300	3.8820
H9	2.1849	3.4538	4.5931	4.8154	4.0168	2.6298	1.1094	2.0119		3.7834	5.5520	5.8772	4.6884	2.3516
H10	2.1401	1.0815	2.1554	3.3971	3.8717	3.3887	2.6948	2.6050	3.7834		2.4896	4.2917	4.9533	4.2764
H11	3.3911	2.1423	1.0818	2.1495	3.3943	3.8639	4.6410	4.9569	5.5520	2.4896		2.4720	4.2871	4.9475
H12	3.8616	3.3859	2.1487	1.0822	2.1451	3.3831	5.3394	6.1221	5.8772	4.2917	2.4720		2.4721	4.2826
H13	3.3951	3.8720	3.3966	2.1480	1.0817	2.1471	4.6263	5.7300	4.6884	4.9533	4.2871	2.4721		2.4795
H14	2.1462	3.3958	3.8656	3.3878	2.1496	1.0836	2.6747	3.8820	2.3516	4.2764	4.9475	4.2826	2.4795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.888	C1	C2	H10	118.765
C1	C6	C5	120.265	C1	C6	H14	119.441
C1	C7	O8	125.057	C1	C7	H9	114.481
C2	C1	C6	119.825	C2	C1	C7	120.806
C2	C3	C4	120.024	C2	C3	H11	120.071
C3	C2	H10	121.347	C3	C4	C5	120.358
C3	C4	H12	119.803	C4	C3	H11	119.905
C4	C5	C6	119.641	C4	C5	H13	120.153
C5	C4	H12	119.839	C5	C6	H14	120.294
C6	C1	C7	119.369	C6	C5	H13	120.206
O8	C7	H9	120.462

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	0.798
2	C	0.139
3	C	-0.129
4	C	-0.224
5	C	-0.175
6	C	-0.814
7	C	0.208
8	O	-0.622
9	H	0.117
10	H	0.156
11	H	0.138
12	H	0.136
13	H	0.137
14	H	0.133

	x	y	z	Total
	2.328	-2.616	0.000	3.502
CHELPG
AIM
ESP

	x	y	z
x	14.118	-1.227	0.000
y	-1.227	16.864	0.000
z	0.000	0.000	7.358

<r²>	261.543
(<r²>)^1/2	16.172

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)