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	hartrees
Energy at 0K	-345.219627
Energy at 298.15K
HF Energy	-345.219627
Nuclear repulsion energy	319.617958

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'	3127	3095	15.31	271.16	0.13	0.23
2	A'	3121	3088	20.72	69.45	0.20	0.34
3	A'	3111	3078	17.38	98.14	0.74	0.85
4	A'	3099	3067	1.21	88.68	0.69	0.81
5	A'	3087	3055	6.89	50.18	0.43	0.60
6	A'	2785	2756	161.45	161.54	0.31	0.47
7	A'	1727	1709	225.48	72.36	0.38	0.55
8	A'	1604	1587	31.11	78.19	0.51	0.68
9	A'	1588	1571	13.03	9.48	0.50	0.66
10	A'	1481	1465	0.98	0.90	0.29	0.45
11	A'	1448	1433	14.39	1.64	0.26	0.42
12	A'	1383	1368	5.12	3.32	0.63	0.77
13	A'	1357	1342	5.52	0.41	0.74	0.85
14	A'	1298	1285	14.60	1.38	0.50	0.67
15	A'	1197	1184	57.29	19.23	0.26	0.42
16	A'	1157	1145	11.40	4.61	0.26	0.41
17	A'	1154	1142	14.77	9.31	0.44	0.61
18	A'	1075	1064	6.90	0.65	0.25	0.40
19	A'	1021	1010	2.66	12.41	0.10	0.18
20	A'	990	980	0.50	25.05	0.09	0.16
21	A'	820	811	29.38	10.63	0.13	0.23
22	A'	645	638	20.61	3.32	0.36	0.52
23	A'	610	604	0.40	5.67	0.75	0.86
24	A'	430	426	0.22	6.92	0.36	0.53
25	A'	212	209	6.89	0.56	0.53	0.69
26	A"	991	981	0.95	5.20	0.75	0.86
27	A"	961	951	0.00	0.21	0.75	0.86
28	A"	937	927	0.10	0.14	0.75	0.86
29	A"	896	887	1.21	0.28	0.75	0.86
30	A"	828	819	0.07	1.93	0.75	0.86
31	A"	734	726	43.18	0.51	0.75	0.86
32	A"	682	675	38.07	0.12	0.75	0.86
33	A"	450	445	6.98	0.39	0.75	0.86
34	A"	402	398	0.04	0.00	0.75	0.86
35	A"	234	231	7.02	1.13	0.75	0.86
36	A"	120	119	2.60	2.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.042	-0.369
C3	-0.745	-1.731
C4	0.593	-2.157
C5	1.634	-1.220
C6	1.337	0.145
C7	-0.307	2.027
O8	-1.430	2.505
H9	0.598	2.693
H10	-2.073	-0.006
H11	-1.552	-2.468
H12	0.823	-3.226
H13	2.675	-1.557
H14	2.143	0.888

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4069	2.4243	2.7967	2.4289	1.4050	1.4828	2.4004	2.1995	2.1534	3.4174	3.8906	3.4214	2.1652
C2	1.4069		1.3937	2.4225	2.8083	2.4339	2.5061	2.8997	3.4734	1.0934	2.1603	3.4119	3.9018	3.4235
C3	2.4243	1.3937		1.4038	2.4331	2.8021	3.7831	4.2904	4.6230	2.1772	1.0936	2.1665	3.4235	3.8977
C4	2.7967	2.4225	1.4038		1.4004	2.4191	4.2795	5.0812	4.8499	3.4256	2.1675	1.0938	2.1661	3.4160
C5	2.4289	2.8083	2.4331	1.4004		1.3974	3.7836	4.8232	4.0485	3.9014	3.4220	2.1636	1.0934	2.1683
C6	1.4050	2.4339	2.8021	2.4191	1.3974		2.4992	3.6363	2.6533	3.4137	3.8957	3.4101	2.1649	1.0956
C7	1.4828	2.5061	3.7831	4.2795	3.7836	2.4992		1.2196	1.1236	2.6927	4.6644	5.3734	4.6626	2.7021
O8	2.4004	2.8997	4.2904	5.0812	4.8232	3.6363	1.2196		2.0359	2.5917	4.9744	6.1576	5.7744	3.9213
H9	2.1995	3.4734	4.6230	4.8499	4.0485	2.6533	1.1236	2.0359		3.7970	5.5911	5.9235	4.7309	2.3766
H10	2.1534	1.0934	2.1772	3.4256	3.9014	3.4137	2.6927	2.5917	3.7970		2.5170	4.3311	4.9948	4.3096
H11	3.4174	2.1603	1.0936	2.1675	3.4220	3.8957	4.6644	4.9744	5.5911	2.5170		2.4931	4.3236	4.9913
H12	3.8906	3.4119	2.1665	1.0938	2.1636	3.4101	5.3734	6.1576	5.9235	4.3311	2.4931		2.4924	4.3201
H13	3.4214	3.9018	3.4235	2.1661	1.0934	2.1649	4.6626	5.7744	4.7309	4.9948	4.3236	2.4924		2.5020
H14	2.1652	3.4235	3.8977	3.4160	2.1683	1.0956	2.7021	3.9213	2.3766	4.3096	4.9913	4.3201	2.5020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.909	C1	C2	H10	118.378
C1	C6	C5	120.161	C1	C6	H14	119.456
C1	C7	O8	125.018	C1	C7	H9	114.395
C2	C1	C6	119.896	C2	C1	C7	120.260
C2	C3	C4	119.981	C2	C3	H11	120.097
C3	C2	H10	121.713	C3	C4	C5	120.373
C3	C4	H12	119.813	C4	C3	H11	119.922
C4	C5	C6	119.680	C4	C5	H13	120.088
C5	C4	H12	119.814	C5	C6	H14	120.383
C6	C1	C7	119.844	C6	C5	H13	120.233
O8	C7	H9	120.587

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBE/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	-0.060
2	C	-0.150
3	C	-0.192
4	C	-0.167
5	C	-0.193
6	C	-0.183
7	C	0.058
8	O	-0.257
9	H	0.148
10	H	0.207
11	H	0.199
12	H	0.198
13	H	0.197
14	H	0.197

	x	y	z	Total
	2.132	-2.462	0.000	3.257
CHELPG
AIM
ESP

	x	y	z
x	13.392	-1.141	0.000
y	-1.141	16.050	0.000
z	0.000	0.000	4.854

<r²>	263.763
(<r²>)^1/2	16.241

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)