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	hartrees
Energy at 0K	-342.285096
Energy at 298.15K
HF Energy	-341.504254
Nuclear repulsion energy	318.128391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3079	10.99
2	A'	3168	3070	12.52
3	A'	3157	3060	9.92
4	A'	3145	3048	0.80
5	A'	3128	3032	5.76
6	A'	2912	2823	117.40
7	A'	1666	1615	69.90
8	A'	1617	1567	8.59
9	A'	1595	1546	16.32
10	A'	1533	1486	1.28
11	A'	1499	1453	11.11
12	A'	1436	1392	2.27
13	A'	1373	1331	13.11
14	A'	1268	1229	2.60
15	A'	1231	1194	1.49
16	A'	1208	1171	53.52
17	A'	1181	1145	2.45
18	A'	1101	1067	2.68
19	A'	1051	1018	4.58
20	A'	1017	985	0.31
21	A'	829	804	30.69
22	A'	669	649	18.60
23	A'	652	632	1.26
24	A'	441	427	0.07
25	A'	220	213	8.14
26	A"	1030	998	0.62
27	A"	959	929	0.25
28	A"	948	919	0.08
29	A"	909	881	1.45
30	A"	857	830	0.12
31	A"	741	718	75.50
32	A"	680	659	11.19
33	A"	464	449	9.41
34	A"	416	404	0.01
35	A"	243	235	8.80
36	A"	129	125	2.61

Atom	x (Å)	y (Å)
C1	0.000	0.582
C2	-1.017	-0.392
C3	-0.682	-1.754
C4	0.675	-2.142
C5	1.691	-1.168
C6	1.352	0.198
C7	-0.388	2.028
O8	-1.568	2.430
H9	0.469	2.732
H10	-2.055	-0.058
H11	-1.465	-2.511
H12	0.937	-3.200
H13	2.738	-1.471
H14	2.135	0.960

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4084	2.4329	2.8063	2.4334	1.4055	1.4977	2.4241	2.2009	2.1519	3.4222	3.8962	3.4219	2.1680
C2	1.4084		1.4022	2.4343	2.8173	2.4418	2.5011	2.8758	3.4599	1.0900	2.1654	3.4211	3.9070	3.4300
C3	2.4329	1.4022		1.4111	2.4441	2.8187	3.7934	4.2769	4.6310	2.1822	1.0896	2.1709	3.4311	3.9111
C4	2.8063	2.4343	1.4111		1.4078	2.4361	4.3038	5.0930	4.8785	3.4345	2.1717	1.0899	2.1693	3.4286
C5	2.4334	2.8173	2.4441	1.4078		1.4073	3.8130	4.8549	4.0868	3.9069	3.4302	2.1674	1.0896	2.1737
C6	1.4055	2.4418	2.8187	2.4361	1.4073		2.5256	3.6757	2.6834	3.4164	3.9083	3.4232	2.1692	1.0924
C7	1.4977	2.5011	3.7934	4.3038	3.8130	2.5256		1.2466	1.1091	2.6700	4.6652	5.3937	4.6922	2.7397
O8	2.4241	2.8758	4.2769	5.0930	4.8549	3.6757	1.2466		2.0595	2.5351	4.9423	6.1626	5.8104	3.9840
H9	2.2009	3.4599	4.6310	4.8785	4.0868	2.6834	1.1091	2.0595		3.7620	5.5884	5.9504	4.7761	2.4318
H10	2.1519	1.0900	2.1822	3.4345	3.9069	3.4164	2.6700	2.5351	3.7620		2.5230	4.3390	4.9966	4.3113
H11	3.4222	2.1654	1.0896	2.1717	3.4302	3.9083	4.6652	4.9423	5.5884	2.5230		2.4995	4.3297	5.0008
H12	3.8962	3.4211	2.1709	1.0899	2.1674	3.4232	5.3937	6.1626	5.9504	4.3390	2.4995		2.4962	4.3290
H13	3.4219	3.9070	3.4311	2.1693	1.0896	2.1692	4.6922	5.8104	4.7761	4.9966	4.3297	2.4962		2.5048
H14	2.1680	3.4300	3.9111	3.4286	2.1737	1.0924	2.7397	3.9840	2.4318	4.3113	5.0008	4.3290	2.5048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.904	C1	C2	H10	118.368
C1	C6	C5	119.788	C1	C6	H14	119.915
C1	C7	O8	123.830	C1	C7	H9	114.361
C2	C1	C6	120.399	C2	C1	C7	118.738
C2	C3	C4	119.829	C2	C3	H11	120.167
C3	C2	H10	121.728	C3	C4	C5	120.230
C3	C4	H12	119.912	C4	C3	H11	120.004
C4	C5	C6	119.850	C4	C5	H13	120.055
C5	C4	H12	119.858	C5	C6	H14	120.297
C6	C1	C7	120.864	C6	C5	H13	120.095
O8	C7	H9	121.809

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)