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	hartrees
Energy at 0K	-342.241318
Energy at 298.15K
HF Energy	-341.504227
Nuclear repulsion energy	318.289759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3074	11.87
2	A'	3210	3064	11.55
3	A'	3200	3054	4.77
4	A'	3191	3045	0.33
5	A'	3171	3027	4.93
6	A'	2949	2815	129.36
7	A'	1627	1553	33.14
8	A'	1609	1535	9.29
9	A'	1583	1511	26.17
10	A'	1534	1464	0.68
11	A'	1501	1432	12.71
12	A'	1446	1380	0.97
13	A'	1379	1316	12.08
14	A'	1331	1271	3.67
15	A'	1242	1186	3.11
16	A'	1239	1183	2.08
17	A'	1221	1165	57.75
18	A'	1107	1056	2.91
19	A'	1053	1005	6.57
20	A'	1018	972	0.64
21	A'	834	796	29.89
22	A'	673	642	17.30
23	A'	654	624	1.10
24	A'	443	423	0.12
25	A'	219	209	7.67
26	A"	1042	994	0.92
27	A"	942	900	0.29
28	A"	933	891	0.08
29	A"	896	856	1.31
30	A"	850	811	0.20
31	A"	737	703	89.19
32	A"	669	639	2.39
33	A"	464	443	9.41
34	A"	418	399	0.03
35	A"	245	234	8.17
36	A"	130	124	1.94

Atom	x (Å)	y (Å)
C1	0.000	0.582
C2	-1.016	-0.392
C3	-0.680	-1.752
C4	0.676	-2.141
C5	1.691	-1.166
C6	1.353	0.199
C7	-0.387	2.022
O8	-1.572	2.430
H9	0.469	2.723
H10	-2.051	-0.058
H11	-1.461	-2.508
H12	0.938	-3.196
H13	2.735	-1.469
H14	2.133	0.959

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4080	2.4312	2.8054	2.4317	1.4060	1.4917	2.4263	2.1917	2.1488	3.4179	3.8922	3.4179	2.1662
C2	1.4080		1.4010	2.4334	2.8156	2.4419	2.4955	2.8763	3.4514	1.0876	2.1619	3.4174	3.9023	3.4274
C3	2.4312	1.4010		1.4102	2.4420	2.8174	3.7861	4.2763	4.6203	2.1800	1.0868	2.1681	3.4260	3.9071
C4	2.8054	2.4334	1.4102		1.4073	2.4355	4.2968	5.0936	4.8680	3.4317	2.1679	1.0869	2.1656	3.4255
C5	2.4317	2.8156	2.4420	1.4073		1.4057	3.8056	4.8555	4.0759	3.9027	3.4254	2.1648	1.0868	2.1707
C6	1.4060	2.4419	2.8174	2.4355	1.4057		2.5206	3.6789	2.6742	3.4138	3.9042	3.4195	2.1654	1.0897
C7	1.4917	2.4955	3.7861	4.2968	3.8056	2.5206		1.2532	1.1065	2.6641	4.6560	5.3837	4.6832	2.7354
O8	2.4263	2.8763	4.2763	5.0936	4.8555	3.6789	1.2532		2.0627	2.5333	4.9392	6.1601	5.8092	3.9866
H9	2.1917	3.4514	4.6203	4.8680	4.0759	2.6742	1.1065	2.0627		3.7532	5.5757	5.9369	4.7643	2.4244
H10	2.1488	1.0876	2.1800	3.4317	3.9027	3.4138	2.6641	2.5333	3.7532		2.5204	4.3339	4.9894	4.3063
H11	3.4179	2.1619	1.0868	2.1679	3.4254	3.9042	4.6560	4.9392	5.5757	2.5204		2.4954	4.3220	4.9938
H12	3.8922	3.4174	2.1681	1.0869	2.1648	3.4195	5.3837	6.1601	5.9369	4.3339	2.4954		2.4918	4.3233
H13	3.4179	3.9023	3.4260	2.1656	1.0868	2.1654	4.6832	5.8092	4.7643	4.9894	4.3220	2.4918		2.5013
H14	2.1662	3.4274	3.9071	3.4255	2.1707	1.0897	2.7354	3.9866	2.4244	4.3063	4.9938	4.3233	2.5013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.878	C1	C2	H10	118.305
C1	C6	C5	119.726	C1	C6	H14	119.917
C1	C7	O8	124.011	C1	C7	H9	114.224
C2	C1	C6	120.400	C2	C1	C7	118.739
C2	C3	C4	119.897	C2	C3	H11	120.160
C3	C2	H10	121.817	C3	C4	C5	120.157
C3	C4	H12	119.957	C4	C3	H11	119.943
C4	C5	C6	119.942	C4	C5	H13	119.969
C5	C4	H12	119.886	C5	C6	H14	120.357
C6	C1	C7	120.861	C6	C5	H13	120.088
O8	C7	H9	121.764

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)