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	hartrees
Energy at 0K	-345.463473
Energy at 298.15K
HF Energy	-345.463473
Nuclear repulsion energy	320.644064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3107	8.16
2	A'	3213	3100	10.14
3	A'	3202	3090	10.93
4	A'	3191	3079	1.06
5	A'	3179	3068	3.94
6	A'	2889	2788	133.46
7	A'	1809	1745	241.05
8	A'	1665	1606	26.55
9	A'	1648	1590	11.26
10	A'	1519	1466	1.22
11	A'	1482	1431	13.35
12	A'	1411	1361	7.52
13	A'	1387	1339	7.69
14	A'	1318	1272	15.23
15	A'	1232	1189	58.90
16	A'	1175	1134	11.58
17	A'	1171	1130	4.36
18	A'	1096	1058	7.19
19	A'	1047	1010	2.98
20	A'	1014	978	0.28
21	A'	842	813	30.45
22	A'	658	635	22.45
23	A'	622	601	0.53
24	A'	440	425	0.14
25	A'	215	208	7.54
26	A"	1038	1002	0.17
27	A"	1018	982	0.00
28	A"	1000	965	0.04
29	A"	945	912	1.16
30	A"	868	837	0.03
31	A"	765	738	34.51
32	A"	708	683	26.69
33	A"	469	452	6.01
34	A"	416	402	0.06
35	A"	241	233	6.65
36	A"	125	121	3.23

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.036	-0.369
C3	-0.736	-1.726
C4	0.599	-2.147
C5	1.635	-1.210
C6	1.334	0.151
C7	-0.316	2.023
O8	-1.438	2.482
H9	0.582	2.693
H10	-2.067	-0.009
H11	-1.540	-2.466
H12	0.833	-3.214
H13	2.675	-1.543
H14	2.137	0.894

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4026	2.4177	2.7888	2.4216	1.4001	1.4804	2.3869	2.1956	2.1482	3.4098	3.8814	3.4127	2.1603
C2	1.4026		1.3904	2.4158	2.7999	2.4263	2.4977	2.8791	3.4637	1.0919	2.1566	3.4043	3.8920	3.4150
C3	2.4177	1.3904		1.3997	2.4259	2.7945	3.7727	4.2666	4.6123	2.1729	1.0923	2.1620	3.4153	3.8885
C4	2.7888	2.4158	1.3997		1.3963	2.4128	4.2692	5.0574	4.8406	3.4175	2.1627	1.0926	2.1614	3.4080
C5	2.4216	2.7999	2.4259	1.3963		1.3941	3.7758	4.8031	4.0429	3.8914	3.4137	2.1587	1.0921	2.1636
C6	1.4001	2.4263	2.7945	2.4128	1.3941		2.4950	3.6214	2.6511	3.4046	3.8868	3.4028	2.1606	1.0940
C7	1.4804	2.4977	3.7727	4.2692	3.7758	2.4950		1.2120	1.1211	2.6822	4.6524	5.3618	4.6540	2.6998
O8	2.3869	2.8791	4.2666	5.0574	4.8031	3.6214	1.2120		2.0310	2.5693	4.9489	6.1322	5.7543	3.9111
H9	2.1956	3.4637	4.6123	4.8406	4.0429	2.6511	1.1211	2.0310		3.7845	5.5787	5.9132	4.7251	2.3776
H10	2.1482	1.0919	2.1729	3.4175	3.8914	3.4046	2.6822	2.5693	3.7845		2.5126	4.3223	4.9835	4.2996
H11	3.4098	2.1566	1.0923	2.1627	3.4137	3.8868	4.6524	4.9489	5.5787	2.5126		2.4879	4.3142	4.9807
H12	3.8814	3.4043	2.1620	1.0926	2.1587	3.4028	5.3618	6.1322	5.9132	4.3223	2.4879		2.4871	4.3108
H13	3.4127	3.8920	3.4153	2.1614	1.0921	2.1606	4.6540	5.7543	4.7251	4.9835	4.3142	2.4871		2.4962
H14	2.1603	3.4150	3.8885	3.4080	2.1636	1.0940	2.6998	3.9111	2.3776	4.2996	4.9807	4.3108	2.4962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.911	C1	C2	H10	118.375
C1	C6	C5	120.138	C1	C6	H14	119.521
C1	C7	O8	124.588	C1	C7	H9	114.421
C2	C1	C6	119.930	C2	C1	C7	120.060
C2	C3	C4	119.960	C2	C3	H11	120.123
C3	C2	H10	121.714	C3	C4	C5	120.367
C3	C4	H12	119.825	C4	C3	H11	119.917
C4	C5	C6	119.694	C4	C5	H13	120.102
C5	C4	H12	119.808	C5	C6	H14	120.341
C6	C1	C7	120.010	C6	C5	H13	120.204
O8	C7	H9	120.991

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	-0.135
2	C	0.045
3	C	0.009
4	C	0.010
5	C	0.007
6	C	0.007
7	C	0.216
8	O	-0.207
9	H	-0.004
10	H	0.011
11	H	0.014
12	H	0.013
13	H	0.012
14	H	0.002

	x	y	z	Total
	2.134	-2.284	0.000	3.126
CHELPG
AIM
ESP

	x	y	z
x	12.982	-1.023	0.000
y	-1.023	15.316	0.000
z	0.000	0.000	4.375

<r²>	261.816
(<r²>)^1/2	16.181

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)