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	hartrees
Energy at 0K	-345.275464
Energy at 298.15K
HF Energy	-345.275464
Nuclear repulsion energy	320.128012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3130	12.51
2	A'	3124	3124	10.79
3	A'	3115	3115	8.15
4	A'	3104	3104	0.57
5	A'	3091	3091	4.32
6	A'	2787	2787	129.01
7	A'	1715	1715	239.72
8	A'	1596	1596	31.59
9	A'	1581	1581	14.45
10	A'	1476	1476	1.19
11	A'	1444	1444	14.08
12	A'	1374	1374	3.73
13	A'	1351	1351	5.50
14	A'	1296	1296	15.21
15	A'	1195	1195	57.57
16	A'	1151	1151	16.20
17	A'	1149	1149	8.81
18	A'	1072	1072	6.02
19	A'	1020	1020	3.00
20	A'	992	992	0.55
21	A'	820	820	29.33
22	A'	643	643	19.99
23	A'	609	609	0.39
24	A'	430	430	0.29
25	A'	210	210	7.06
26	A"	998	998	1.56
27	A"	978	978	0.10
28	A"	961	961	0.02
29	A"	913	913	0.96
30	A"	838	838	0.02
31	A"	742	742	38.52
32	A"	686	686	32.69
33	A"	448	448	6.12
34	A"	401	401	0.06
35	A"	230	230	6.29
36	A"	115	115	3.44

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.047	-0.363
C3	-0.759	-1.724
C4	0.573	-2.159
C5	1.619	-1.232
C6	1.331	0.133
C7	-0.284	2.026
O8	-1.397	2.523
H9	0.632	2.673
H10	-2.074	0.004
H11	-1.569	-2.455
H12	0.795	-3.227
H13	2.654	-1.575
H14	2.138	0.870

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4051	2.4200	2.7921	2.4249	1.4019	1.4801	2.3984	2.1922	2.1509	3.4108	3.8832	3.4146	2.1580
C2	1.4051		1.3911	2.4186	2.8037	2.4291	2.5085	2.9079	3.4695	1.0909	2.1557	3.4053	3.8943	3.4151
C3	2.4200	1.3911		1.4014	2.4281	2.7956	3.7805	4.2953	4.6118	2.1720	1.0908	2.1621	3.4162	3.8885
C4	2.7921	2.4186	1.4014		1.3973	2.4137	4.2721	5.0799	4.8321	3.4189	2.1625	1.0911	2.1612	3.4091
C5	2.4249	2.8037	2.4281	1.3973		1.3947	3.7729	4.8161	4.0274	3.8943	3.4142	2.1586	1.0906	2.1650
C6	1.4019	2.4291	2.7956	2.4137	1.3947		2.4884	3.6269	2.6343	3.4074	3.8864	3.4024	2.1603	1.0929
C7	1.4801	2.5085	3.7805	4.2721	3.7729	2.4884		1.2189	1.1211	2.7007	4.6618	5.3631	4.6474	2.6832
O8	2.3984	2.9079	4.2953	5.0799	4.8161	3.6269	1.2189		2.0342	2.6086	4.9813	6.1542	5.7623	3.9018
H9	2.1922	3.4695	4.6118	4.8321	4.0274	2.6343	1.1211	2.0342		3.8006	5.5801	5.9022	4.7043	2.3486
H10	2.1509	1.0909	2.1720	3.4189	3.8943	3.4074	2.7007	2.6086	3.8006		2.5106	4.3216	4.9849	4.2997
H11	3.4108	2.1557	1.0908	2.1625	3.4142	3.8864	4.6618	4.9813	5.5801	2.5106		2.4871	4.3136	4.9793
H12	3.8832	3.4053	2.1621	1.0911	2.1586	3.4024	5.3631	6.1542	5.9022	4.3216	2.4871		2.4870	4.3116
H13	3.4146	3.8943	3.4162	2.1612	1.0906	2.1603	4.6474	5.7623	4.7043	4.9849	4.3136	2.4870		2.4989
H14	2.1580	3.4151	3.8885	3.4091	2.1650	1.0929	2.6832	3.9018	2.3486	4.2997	4.9793	4.3116	2.4989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.870	C1	C2	H10	118.482
C1	C6	C5	120.243	C1	C6	H14	119.245
C1	C7	O8	125.129	C1	C7	H9	114.163
C2	C1	C6	119.849	C2	C1	C7	120.769
C2	C3	C4	120.027	C2	C3	H11	120.104
C3	C2	H10	121.648	C3	C4	C5	120.360
C3	C4	H12	119.815	C4	C3	H11	119.870
C4	C5	C6	119.652	C4	C5	H13	120.103
C5	C4	H12	119.825	C5	C6	H14	120.513
C6	C1	C7	119.383	C6	C5	H13	120.245
O8	C7	H9	120.708

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	0.061
2	C	-0.140
3	C	-0.087
4	C	-0.099
5	C	-0.104
6	C	-0.118
7	C	0.099
8	O	-0.243
9	H	0.038
10	H	0.125
11	H	0.121
12	H	0.120
13	H	0.120
14	H	0.107

	x	y	z	Total
	2.171	-2.599	0.000	3.387
CHELPG
AIM
ESP

	x	y	z
x	14.135	-1.227	0.000
y	-1.227	17.096	0.000
z	0.000	0.000	6.709

<r²>	263.444
(<r²>)^1/2	16.231

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)