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	hartrees
Energy at 0K	-344.283918
Energy at 298.15K
HF Energy	-343.433138
Nuclear repulsion energy	322.958474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3098	5.20
2	A'	3344	3089	14.61
3	A'	3333	3079	16.27
4	A'	3320	3067	2.05
5	A'	3309	3057	5.26
6	A'	3103	2866	105.39
7	A'	1937	1789	253.59
8	A'	1775	1640	18.65
9	A'	1756	1622	8.47
10	A'	1628	1504	0.41
11	A'	1584	1463	12.79
12	A'	1515	1399	15.05
13	A'	1423	1315	13.50
14	A'	1370	1265	12.29
15	A'	1304	1204	51.51
16	A'	1266	1169	15.89
17	A'	1242	1147	1.87
18	A'	1169	1079	2.64
19	A'	1109	1024	0.90
20	A'	1067	986	0.20
21	A'	883	816	34.86
22	A'	691	639	28.23
23	A'	658	608	0.81
24	A'	464	429	0.09
25	A'	235	217	9.16
26	A"	1093	1009	0.01
27	A"	1030	951	0.12
28	A"	1021	943	0.19
29	A"	980	905	1.67
30	A"	917	847	0.05
31	A"	795	734	76.71
32	A"	679	627	5.17
33	A"	480	444	5.39
34	A"	434	401	0.15
35	A"	243	225	8.98
36	A"	121	112	6.89

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.029	-0.368
C3	-0.729	-1.716
C4	0.597	-2.133
C5	1.624	-1.202
C6	1.323	0.151
C7	-0.314	2.014
O8	-1.428	2.466
H9	0.560	2.683
H10	-2.050	-0.020
H11	-1.523	-2.446
H12	0.829	-3.187
H13	2.652	-1.529
H14	2.119	0.882

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3915	2.3984	2.7669	2.4028	1.3879	1.4784	2.3748	2.1865	2.1327	3.3781	3.8462	3.3814	2.1418
C2	1.3915		1.3814	2.4000	2.7809	2.4088	2.4866	2.8621	3.4392	1.0782	2.1366	3.3762	3.8597	3.3869
C3	2.3984	1.3814		1.3899	2.4080	2.7741	3.7528	4.2406	4.5834	2.1495	1.0789	2.1421	3.3858	3.8548
C4	2.7669	2.4000	1.3899		1.3855	2.3960	4.2453	5.0253	4.8154	3.3865	2.1432	1.0793	2.1415	3.3771
C5	2.4028	2.7809	2.4080	1.3855		1.3857	3.7544	4.7720	4.0279	3.8589	3.3837	2.1382	1.0788	2.1424
C6	1.3879	2.4088	2.7741	2.3960	1.3857		2.4802	3.5963	2.6447	3.3774	3.8530	3.3740	2.1415	1.0807
C7	1.4784	2.4866	3.7528	4.2453	3.7544	2.4802		1.2028	1.1000	2.6742	4.6211	5.3246	4.6201	2.6827
O8	2.3748	2.8621	4.2406	5.0253	4.7720	3.5963	1.2028		1.9993	2.5633	4.9138	6.0871	5.7104	3.8844
H9	2.1865	3.4392	4.5834	4.8154	4.0279	2.6447	1.1000	1.9993		3.7569	5.5356	5.8757	4.7027	2.3816
H10	2.1327	1.0782	2.1495	3.3865	3.8589	3.3774	2.6742	2.5633	3.7569		2.4826	4.2792	4.9377	4.2650
H11	3.3781	2.1366	1.0789	2.1432	3.3837	3.8530	4.6211	4.9138	5.5356	2.4826		2.4653	4.2744	4.9337
H12	3.8462	3.3762	2.1421	1.0793	2.1382	3.3740	5.3246	6.0871	5.8757	4.2792	2.4653		2.4644	4.2689
H13	3.3814	3.8597	3.3858	2.1415	1.0788	2.1415	4.6201	5.7104	4.7027	4.9377	4.2744	2.4644		2.4695
H14	2.1418	3.3869	3.8548	3.3771	2.1424	1.0807	2.6827	3.8844	2.3816	4.2650	4.9337	4.2689	2.4695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.756	C1	C2	H10	118.894
C1	C6	C5	120.062	C1	C6	H14	119.844
C1	C7	O8	124.360	C1	C7	H9	115.202
C2	C1	C6	120.148	C2	C1	C7	120.060
C2	C3	C4	119.996	C2	C3	H11	120.050
C3	C2	H10	121.350	C3	C4	C5	120.365
C3	C4	H12	119.816	C4	C3	H11	119.954
C4	C5	C6	119.673	C4	C5	H13	120.172
C5	C4	H12	119.819	C5	C6	H14	120.094
C6	C1	C7	119.791	C6	C5	H13	120.155
O8	C7	H9	120.438

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)