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	hartrees
Energy at 0K	-344.605368
Energy at 298.15K
HF Energy	-343.457822
Nuclear repulsion energy	319.022102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3246	5.83
2	A'	3237	3237	12.95
3	A'	3226	3226	14.36
4	A'	3213	3213	1.69
5	A'	3203	3203	4.21
6	A'	2960	2960	118.50
7	A'	1826	1826	179.41
8	A'	1686	1686	11.83
9	A'	1669	1669	6.68
10	A'	1541	1541	0.35
11	A'	1499	1499	9.35
12	A'	1433	1433	13.81
13	A'	1342	1342	6.49
14	A'	1327	1327	13.09
15	A'	1243	1243	44.62
16	A'	1189	1189	7.88
17	A'	1174	1174	0.83
18	A'	1103	1103	3.78
19	A'	1051	1051	1.29
20	A'	1014	1014	0.10
21	A'	842	842	31.36
22	A'	658	658	20.23
23	A'	623	623	0.74
24	A'	441	441	0.12
25	A'	222	222	7.32
26	A"	1034	1034	0.04
27	A"	992	992	0.04
28	A"	983	983	0.05
29	A"	936	936	1.08
30	A"	874	874	0.03
31	A"	755	755	57.91
32	A"	657	657	6.63
33	A"	463	463	6.33
34	A"	412	412	0.04
35	A"	238	238	7.07
36	A"	121	121	3.74

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.040	-0.371
C3	-0.735	-1.737
C4	0.609	-2.159
C5	1.647	-1.214
C6	1.340	0.157
C7	-0.324	2.038
O8	-1.452	2.488
H9	0.569	2.714
H10	-2.075	-0.018
H11	-1.540	-2.479
H12	0.845	-3.228
H13	2.690	-1.544
H14	2.144	0.902

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4084	2.4296	2.8040	2.4337	1.4050	1.4949	2.3987	2.2097	2.1593	3.4234	3.8989	3.4263	2.1682
C2	1.4084		1.3999	2.4318	2.8158	2.4383	2.5133	2.8887	3.4791	1.0937	2.1664	3.4225	3.9102	3.4293
C3	2.4296	1.3999		1.4081	2.4385	2.8097	3.7975	4.2857	4.6380	2.1802	1.0946	2.1719	3.4306	3.9058
C4	2.8040	2.4318	1.4081		1.4038	2.4285	4.2989	5.0830	4.8726	3.4332	2.1722	1.0949	2.1706	3.4246
C5	2.4337	2.8158	2.4385	1.4038		1.4044	3.8019	4.8272	4.0726	3.9093	3.4286	2.1679	1.0944	2.1737
C6	1.4050	2.4383	2.8097	2.4285	1.4044		2.5113	3.6372	2.6707	3.4200	3.9043	3.4208	2.1711	1.0962
C7	1.4949	2.5133	3.7975	4.2989	3.8019	2.5113		1.2145	1.1194	2.7007	4.6778	5.3937	4.6807	2.7162
O8	2.3987	2.8887	4.2857	5.0830	4.8272	3.6372	1.2145		2.0328	2.5824	4.9679	6.1600	5.7799	3.9296
H9	2.2097	3.4791	4.6380	4.8726	4.0726	2.6707	1.1194	2.0328		3.8015	5.6045	5.9479	4.7565	2.4004
H10	2.1593	1.0937	2.1802	3.4332	3.9093	3.4200	2.7007	2.5824	3.8015		2.5188	4.3395	5.0037	4.3183
H11	3.4234	2.1664	1.0946	2.1722	3.4286	3.9043	4.6778	4.9679	5.6045	2.5188		2.4995	4.3323	5.0004
H12	3.8989	3.4225	2.1719	1.0949	2.1679	3.4208	5.3937	6.1600	5.9479	4.3395	2.4995		2.4985	4.3297
H13	3.4263	3.9102	3.4306	2.1706	1.0944	2.1711	4.6807	5.7799	4.7565	5.0037	4.3323	2.4985		2.5062
H14	2.1682	3.4293	3.9058	3.4246	2.1737	1.0962	2.7162	3.9296	2.4004	4.3183	5.0004	4.3297	2.5062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.799	C1	C2	H10	118.762
C1	C6	C5	120.061	C1	C6	H14	119.687
C1	C7	O8	124.265	C1	C7	H9	114.637
C2	C1	C6	120.147	C2	C1	C7	119.888
C2	C3	C4	120.009	C2	C3	H11	120.066
C3	C2	H10	121.438	C3	C4	C5	120.268
C3	C4	H12	119.876	C4	C3	H11	119.925
C4	C5	C6	119.715	C4	C5	H13	120.142
C5	C4	H12	119.857	C5	C6	H14	120.251
C6	C1	C7	119.965	C6	C5	H13	120.142
O8	C7	H9	121.098

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCSD=FULL/cc-pVDZ

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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)