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	hartrees
Energy at 0K	-343.465900
Energy at 298.15K
HF Energy	-343.465900
Nuclear repulsion energy	323.770969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3368	3050	5.54	122.79	0.14	0.25
2	A'	3355	3038	20.34	153.37	0.11	0.20
3	A'	3343	3027	22.71	64.32	0.75	0.85
4	A'	3329	3014	4.41	88.79	0.70	0.82
5	A'	3320	3006	4.99	38.04	0.49	0.66
6	A'	3095	2803	106.95	98.68	0.30	0.46
7	A'	1994	1806	327.43	73.91	0.32	0.48
8	A'	1788	1619	21.10	71.42	0.54	0.70
9	A'	1768	1601	8.88	6.62	0.62	0.76
10	A'	1649	1493	0.81	0.63	0.36	0.53
11	A'	1605	1453	11.70	0.69	0.22	0.36
12	A'	1544	1398	18.69	2.71	0.75	0.86
13	A'	1449	1312	17.71	1.73	0.55	0.71
14	A'	1333	1207	15.25	1.70	0.20	0.34
15	A'	1307	1184	39.60	19.36	0.27	0.43
16	A'	1275	1155	22.68	10.64	0.17	0.30
17	A'	1214	1099	6.71	8.42	0.68	0.81
18	A'	1165	1055	0.51	0.75	0.73	0.84
19	A'	1115	1010	0.36	7.50	0.09	0.16
20	A'	1083	981	0.50	28.04	0.08	0.15
21	A'	890	806	38.05	10.20	0.12	0.22
22	A'	704	638	31.63	2.25	0.33	0.49
23	A'	670	607	1.07	5.17	0.75	0.86
24	A'	469	425	0.16	4.01	0.28	0.44
25	A'	238	216	9.57	0.59	0.51	0.67
26	A"	1157	1048	0.13	6.04	0.75	0.86
27	A"	1120	1015	0.03	0.03	0.75	0.86
28	A"	1096	992	0.18	0.05	0.75	0.86
29	A"	1046	948	2.03	0.25	0.75	0.86
30	A"	961	870	0.02	1.77	0.75	0.86
31	A"	843	763	48.40	0.45	0.75	0.86
32	A"	766	694	20.50	0.15	0.75	0.86
33	A"	509	461	4.83	0.19	0.75	0.86
34	A"	457	414	0.15	0.01	0.75	0.86
35	A"	253	229	8.40	1.30	0.75	0.86
36	A"	126	114	7.31	1.75	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.566
C2	-1.032	-0.364
C3	-0.742	-1.711
C4	0.579	-2.135
C5	1.610	-1.214
C6	1.316	0.138
C7	-0.301	2.019
O8	-1.391	2.481
H9	0.584	2.670
H10	-2.047	-0.014
H11	-1.538	-2.434
H12	0.803	-3.187
H13	2.632	-1.545
H14	2.114	0.862

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3899	2.3955	2.7624	2.3998	1.3843	1.4836	2.3668	2.1828	2.1282	3.3718	3.8380	3.3743	2.1343
C2	1.3899		1.3778	2.3939	2.7749	2.4019	2.4931	2.8683	3.4375	1.0740	2.1308	3.3665	3.8497	3.3766
C3	2.3955	1.3778		1.3877	2.4037	2.7675	3.7564	4.2426	4.5772	2.1411	1.0750	2.1364	3.3781	3.8442
C4	2.7624	2.3939	1.3877		1.3818	2.3895	4.2460	5.0189	4.8043	3.3759	2.1381	1.0756	2.1354	3.3666
C5	2.3998	2.7749	2.4037	1.3818		1.3834	3.7551	4.7598	4.0165	3.8487	3.3756	2.1315	1.0748	2.1361
C6	1.3843	2.4019	2.7675	2.3895	1.3834		2.4807	3.5804	2.6352	3.3674	3.8425	3.3645	2.1366	1.0767
C7	1.4836	2.4931	3.7564	4.2460	3.7551	2.4807		1.1838	1.0982	2.6803	4.6220	5.3216	4.6160	2.6777
O8	2.3668	2.8683	4.2426	5.0189	4.7598	3.5804	1.1838		1.9835	2.5805	4.9179	6.0778	5.6918	3.8607
H9	2.1828	3.4375	4.5772	4.8043	4.0165	2.6352	1.0982	1.9835		3.7584	5.5273	5.8605	4.6863	2.3683
H10	2.1282	1.0740	2.1411	3.3759	3.8487	3.3674	2.6803	2.5805	3.7584		2.4733	4.2650	4.9235	4.2525
H11	3.3718	2.1308	1.0750	2.1381	3.3756	3.8425	4.6220	4.9179	5.5273	2.4733		2.4585	4.2632	4.9192
H12	3.8380	3.3665	2.1364	1.0756	2.1315	3.3645	5.3216	6.0778	5.8605	4.2650	2.4585		2.4574	4.2557
H13	3.3743	3.8497	3.3781	2.1354	1.0748	2.1366	4.6160	5.6918	4.6863	4.9235	4.2632	2.4574		2.4625
H14	2.1343	3.3766	3.8442	3.3666	2.1361	1.0767	2.6777	3.8607	2.3683	4.2525	4.9192	4.2557	2.4625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.886	C1	C2	H10	118.925
C1	C6	C5	120.237	C1	C6	H14	119.762
C1	C7	O8	124.693	C1	C7	H9	114.618
C2	C1	C6	119.949	C2	C1	C7	120.333
C2	C3	C4	119.917	C2	C3	H11	120.114
C3	C2	H10	121.189	C3	C4	C5	120.441
C3	C4	H12	119.758	C4	C3	H11	119.968
C4	C5	C6	119.570	C4	C5	H13	120.228
C5	C4	H12	119.801	C5	C6	H14	120.001
C6	C1	C7	119.718	C6	C5	H13	120.202
O8	C7	H9	120.689

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HF/6-31G(2df,p)

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	0.029
2	C	-0.164
3	C	-0.151
4	C	-0.138
5	C	-0.153
6	C	-0.194
7	C	0.239
8	O	-0.387
9	H	0.112
10	H	0.184
11	H	0.155
12	H	0.157
13	H	0.154
14	H	0.156

	x	y	z	Total
	2.435	-2.334	0.000	3.372
CHELPG
AIM
ESP

	x	y	z
x	12.099	-0.915	0.000
y	-0.915	13.872	0.000
z	0.000	0.000	4.744

<r²>	258.218
(<r²>)^1/2	16.069

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)