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	hartrees
Energy at 0K	-342.128741
Energy at 298.15K
HF Energy	-341.509989
Nuclear repulsion energy	321.251738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3107	9.10
2	A'	3291	3098	9.15
3	A'	3280	3088	9.66
4	A'	3268	3076	0.93
5	A'	3252	3061	5.20
6	A'	3055	2876	110.41
7	A'	1803	1697	120.92
8	A'	1704	1604	11.79
9	A'	1682	1584	11.10
10	A'	1602	1508	1.86
11	A'	1565	1473	13.53
12	A'	1500	1412	4.69
13	A'	1430	1346	14.98
14	A'	1322	1244	3.74
15	A'	1284	1208	8.01
16	A'	1264	1190	57.31
17	A'	1231	1159	3.17
18	A'	1151	1084	2.67
19	A'	1096	1032	4.20
20	A'	1067	1005	0.37
21	A'	869	818	33.95
22	A'	699	658	25.13
23	A'	680	640	1.59
24	A'	462	435	0.01
25	A'	231	217	9.17
26	A"	1102	1037	0.56
27	A"	1045	984	0.12
28	A"	1037	976	0.12
29	A"	985	927	1.83
30	A"	918	864	0.11
31	A"	796	750	74.16
32	A"	736	693	24.52
33	A"	494	465	11.11
34	A"	443	417	0.00
35	A"	255	240	10.62
36	A"	136	128	3.75

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.012	-0.386
C3	-0.686	-1.736
C4	0.656	-2.126
C5	1.667	-1.166
C6	1.338	0.188
C7	-0.374	2.012
O8	-1.531	2.421
H9	0.480	2.702
H10	-2.040	-0.052
H11	-1.465	-2.483
H12	0.911	-3.176
H13	2.703	-1.472
H14	2.118	0.938

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3958	2.4104	2.7798	2.4111	1.3929	1.4849	2.3981	2.1805	2.1337	3.3910	3.8601	3.3910	2.1486
C2	1.3958		1.3888	2.4108	2.7911	2.4190	2.4816	2.8546	3.4296	1.0802	2.1454	3.3888	3.8710	3.3985
C3	2.4104	1.3888		1.3974	2.4210	2.7916	3.7609	4.2420	4.5884	2.1606	1.0799	2.1504	3.3991	3.8741
C4	2.7798	2.4108	1.3974		1.3942	2.4119	4.2646	5.0458	4.8315	3.4013	2.1514	1.0803	2.1490	3.3951
C5	2.4111	2.7911	2.4210	1.3942		1.3935	3.7777	4.8062	4.0468	3.8709	3.3983	2.1470	1.0799	2.1523
C6	1.3929	2.4190	2.7916	2.4119	1.3935		2.5019	3.6356	2.6571	3.3858	3.8715	3.3903	2.1491	1.0825
C7	1.4849	2.4816	3.7609	4.2646	3.7777	2.5019		1.2270	1.0976	2.6524	4.6257	5.3449	4.6485	2.7131
O8	2.3981	2.8546	4.2420	5.0458	4.8062	3.6356	1.2270		2.0299	2.5249	4.9045	6.1066	5.7518	3.9381
H9	2.1805	3.4296	4.5884	4.8315	4.0468	2.6571	1.0976	2.0299		3.7325	5.5379	5.8939	4.7295	2.4070
H10	2.1337	1.0802	2.1606	3.4013	3.8709	3.3858	2.6524	2.5249	3.7325		2.4978	4.2972	4.9508	4.2734
H11	3.3910	2.1454	1.0799	2.1514	3.3983	3.8715	4.6257	4.9045	5.5379	2.4978		2.4757	4.2895	4.9541
H12	3.8601	3.3888	2.1504	1.0803	2.1470	3.3903	5.3449	6.1066	5.8939	4.2972	2.4757		2.4727	4.2874
H13	3.3910	3.8710	3.3991	2.1490	1.0799	2.1491	4.6485	5.7518	4.7295	4.9508	4.2895	2.4727		2.4805
H14	2.1486	3.3985	3.8741	3.3951	2.1523	1.0825	2.7131	3.9381	2.4070	4.2734	4.9541	4.2874	2.4805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.911	C1	C2	H10	118.477
C1	C6	C5	119.845	C1	C6	H14	119.924
C1	C7	O8	124.054	C1	C7	H9	114.366
C2	C1	C6	120.328	C2	C1	C7	118.930
C2	C3	C4	119.824	C2	C3	H11	120.174
C3	C2	H10	121.612	C3	C4	C5	120.279
C3	C4	H12	119.882	C4	C3	H11	120.002
C4	C5	C6	119.813	C4	C5	H13	120.060
C5	C4	H12	119.839	C5	C6	H14	120.231
C6	C1	C7	120.741	C6	C5	H13	120.127
O8	C7	H9	121.580

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CISD/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: CISD/3-21G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)