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	hartrees
Energy at 0K	-345.510763
Energy at 298.15K
HF Energy	-345.510763
Nuclear repulsion energy	322.041529

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'	3231	3231	8.08	272.95	0.13	0.23
2	A'	3226	3226	6.20	22.70	0.43	0.60
3	A'	3217	3217	5.10	81.07	0.75	0.86
4	A'	3206	3206	0.97	69.50	0.74	0.85
5	A'	3193	3193	3.45	54.12	0.40	0.57
6	A'	2955	2955	102.76	131.37	0.28	0.44
7	A'	1855	1855	260.89	72.19	0.36	0.53
8	A'	1678	1678	20.79	65.97	0.53	0.69
9	A'	1664	1664	9.01	7.28	0.56	0.72
10	A'	1536	1536	0.32	1.40	0.30	0.46
11	A'	1499	1499	11.43	0.94	0.26	0.42
12	A'	1430	1430	13.50	2.83	0.73	0.84
13	A'	1346	1346	5.24	1.31	0.73	0.84
14	A'	1333	1333	15.75	1.38	0.39	0.56
15	A'	1237	1237	57.28	26.09	0.24	0.39
16	A'	1190	1190	16.03	7.58	0.20	0.33
17	A'	1180	1180	0.84	5.73	0.75	0.86
18	A'	1108	1108	5.27	0.51	0.19	0.31
19	A'	1056	1056	1.96	13.85	0.09	0.17
20	A'	1020	1020	0.15	22.78	0.09	0.16
21	A'	845	845	35.15	9.47	0.17	0.29
22	A'	663	663	25.44	3.10	0.35	0.52
23	A'	628	628	0.49	6.05	0.75	0.86
24	A'	445	445	0.16	5.00	0.35	0.52
25	A'	226	226	8.04	0.70	0.53	0.70
26	A"	1052	1052	0.76	4.78	0.75	0.86
27	A"	1032	1032	0.00	0.13	0.75	0.86
28	A"	1013	1013	0.06	0.12	0.75	0.86
29	A"	955	955	1.49	0.13	0.75	0.86
30	A"	879	879	0.03	0.62	0.75	0.86
31	A"	769	769	55.75	0.19	0.75	0.86
32	A"	710	710	31.27	0.06	0.75	0.86
33	A"	467	467	8.73	0.18	0.75	0.86
34	A"	417	417	0.04	0.01	0.75	0.86
35	A"	240	240	9.38	1.16	0.75	0.86
36	A"	121	121	4.18	1.97	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.033	-0.368
C3	-0.732	-1.721
C4	0.598	-2.138
C5	1.629	-1.205
C6	1.328	0.152
C7	-0.316	2.020
O8	-1.431	2.469
H9	0.567	2.690
H10	-2.056	-0.011
H11	-1.529	-2.454
H12	0.830	-3.197
H13	2.661	-1.535
H14	2.123	0.891

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3955	2.4052	2.7738	2.4099	1.3928	1.4836	2.3774	2.1946	2.1368	3.3894	3.8575	3.3933	2.1473
C2	1.3955		1.3859	2.4074	2.7911	2.4179	2.4931	2.8647	3.4516	1.0837	2.1448	3.3875	3.8742	3.3981
C3	2.4052	1.3859		1.3946	2.4175	2.7844	3.7637	4.2476	4.5985	2.1626	1.0833	2.1496	3.3985	3.8699
C4	2.7738	2.4074	1.3946		1.3907	2.4035	4.2573	5.0343	4.8286	3.4019	2.1509	1.0837	2.1492	3.3915
C5	2.4099	2.7911	2.4175	1.3907		1.3899	3.7663	4.7817	4.0377	3.8745	3.3969	2.1460	1.0831	2.1536
C6	1.3928	2.4179	2.7844	2.4035	1.3899		2.4886	3.6031	2.6502	3.3885	3.8676	3.3853	2.1498	1.0856
C7	1.4836	2.4931	3.7637	4.2573	3.7663	2.4886		1.2020	1.1088	2.6744	4.6360	5.3410	4.6368	2.6875
O8	2.3774	2.8647	4.2476	5.0343	4.7817	3.6031	1.2020		2.0102	2.5575	4.9246	6.1004	5.7251	3.8884
H9	2.1946	3.4516	4.5985	4.8286	4.0377	2.6502	1.1088	2.0102		3.7655	5.5556	5.8929	4.7157	2.3785
H10	2.1368	1.0837	2.1626	3.4019	3.8745	3.3885	2.6744	2.5575	3.7655		2.5000	4.2992	4.9576	4.2757
H11	3.3894	2.1448	1.0833	2.1509	3.3969	3.8676	4.6360	4.9246	5.5556	2.5000		2.4736	4.2900	4.9532
H12	3.8575	3.3875	2.1496	1.0837	2.1460	3.3853	5.3410	6.1004	5.8929	4.2992	2.4736		2.4724	4.2875
H13	3.3933	3.8742	3.3985	2.1492	1.0831	2.1498	4.6368	5.7251	4.7157	4.9576	4.2900	2.4724		2.4852
H14	2.1473	3.3981	3.8699	3.3915	2.1536	1.0856	2.6875	3.8884	2.3785	4.2757	4.9532	4.2875	2.4852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.713	C1	C2	H10	118.516
C1	C6	C5	120.002	C1	C6	H14	119.578
C1	C7	O8	124.238	C1	C7	H9	114.914
C2	C1	C6	120.267	C2	C1	C7	119.954
C2	C3	C4	119.950	C2	C3	H11	120.107
C3	C2	H10	121.772	C3	C4	C5	120.442
C3	C4	H12	119.785	C4	C3	H11	119.943
C4	C5	C6	119.627	C4	C5	H13	120.121
C5	C4	H12	119.773	C5	C6	H14	120.420
C6	C1	C7	119.779	C6	C5	H13	120.252
O8	C7	H9	120.848

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: M06-2X/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	-0.245
2	C	-0.033
3	C	-0.137
4	C	-0.102
5	C	-0.135
6	C	-0.068
7	C	0.249
8	O	-0.315
9	H	0.095
10	H	0.150
11	H	0.136
12	H	0.135
13	H	0.133
14	H	0.136

	x	y	z	Total
	2.272	-2.211	0.000	3.170
CHELPG
AIM
ESP

	x	y	z
x	12.787	-1.009	0.000
y	-1.009	14.700	0.000
z	0.000	0.000	4.906

<r²>	260.214
(<r²>)^1/2	16.131

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)