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	hartrees
Energy at 0K	-343.511219
Energy at 298.15K
HF Energy	-343.511219
Nuclear repulsion energy	323.471896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3365	3057	5.70	127.65	0.17	0.30
2	A'	3352	3045	19.75	161.58	0.14	0.24
3	A'	3340	3034	22.71	66.67	0.75	0.86
4	A'	3326	3022	4.31	96.53	0.69	0.82
5	A'	3317	3014	4.68	38.55	0.53	0.69
6	A'	3107	2823	110.10	117.26	0.30	0.46
7	A'	1986	1804	356.44	72.66	0.35	0.52
8	A'	1791	1627	22.04	73.07	0.55	0.71
9	A'	1770	1608	9.18	6.43	0.64	0.78
10	A'	1648	1498	0.69	0.60	0.35	0.52
11	A'	1603	1457	11.60	0.78	0.25	0.40
12	A'	1540	1399	18.34	2.25	0.73	0.85
13	A'	1450	1317	16.74	1.62	0.56	0.72
14	A'	1340	1218	15.47	1.64	0.23	0.37
15	A'	1308	1188	44.99	20.23	0.26	0.41
16	A'	1276	1159	20.10	9.36	0.18	0.31
17	A'	1215	1103	7.93	7.13	0.68	0.81
18	A'	1165	1059	0.54	0.61	0.72	0.84
19	A'	1114	1012	0.91	6.12	0.09	0.17
20	A'	1083	984	0.54	33.04	0.09	0.16
21	A'	889	808	39.29	10.72	0.14	0.25
22	A'	706	641	33.49	2.54	0.35	0.52
23	A'	673	612	0.92	6.14	0.75	0.86
24	A'	471	428	0.10	4.35	0.32	0.48
25	A'	239	217	9.73	0.83	0.55	0.71
26	A"	1150	1045	0.01	6.13	0.75	0.86
27	A"	1126	1023	0.00	0.04	0.75	0.86
28	A"	1110	1008	0.10	0.21	0.75	0.86
29	A"	1046	950	2.17	0.13	0.75	0.86
30	A"	956	868	0.02	0.13	0.75	0.86
31	A"	836	760	62.65	0.04	0.75	0.86
32	A"	761	691	31.57	0.14	0.75	0.86
33	A"	509	462	9.11	0.13	0.75	0.86
34	A"	457	415	0.10	0.02	0.75	0.86
35	A"	254	231	11.11	1.55	0.75	0.86
36	A"	127	115	7.09	1.62	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.568
C2	-1.033	-0.364
C3	-0.742	-1.713
C4	0.581	-2.137
C5	1.612	-1.215
C6	1.318	0.139
C7	-0.302	2.021
O8	-1.393	2.482
H9	0.579	2.674
H10	-2.049	-0.015
H11	-1.538	-2.436
H12	0.804	-3.189
H13	2.634	-1.546
H14	2.116	0.862

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3912	2.3984	2.7664	2.4029	1.3862	1.4848	2.3677	2.1846	2.1300	3.3742	3.8420	3.3773	2.1367
C2	1.3912		1.3798	2.3973	2.7780	2.4047	2.4949	2.8689	3.4396	1.0740	2.1321	3.3699	3.8529	3.3797
C3	2.3984	1.3798		1.3893	2.4061	2.7708	3.7601	4.2452	4.5818	2.1424	1.0750	2.1381	3.3806	3.8474
C4	2.7664	2.3973	1.3893		1.3835	2.3930	4.2512	5.0233	4.8112	3.3789	2.1397	1.0756	2.1369	3.3696
C5	2.4029	2.7780	2.4061	1.3835		1.3853	3.7595	4.7639	4.0233	3.8519	3.3782	2.1332	1.0749	2.1372
C6	1.3862	2.4047	2.7708	2.3930	1.3853		2.4836	3.5835	2.6403	3.3706	3.8458	3.3679	2.1380	1.0767
C7	1.4848	2.4949	3.7601	4.2512	3.7595	2.4836		1.1843	1.0969	2.6827	4.6251	5.3267	4.6203	2.6820
O8	2.3677	2.8689	4.2452	5.0233	4.7639	3.5835	1.1843		1.9819	2.5817	4.9198	6.0821	5.6960	3.8654
H9	2.1846	3.4396	4.5818	4.8112	4.0233	2.6403	1.0969	1.9819		3.7600	5.5310	5.8676	4.6937	2.3760
H10	2.1300	1.0740	2.1424	3.3789	3.8519	3.3706	2.6827	2.5817	3.7600		2.4738	4.2679	4.9268	4.2564
H11	3.3742	2.1321	1.0750	2.1397	3.3782	3.8458	4.6251	4.9198	5.5310	2.4738		2.4608	4.2662	4.9225
H12	3.8420	3.3699	2.1381	1.0756	2.1332	3.3679	5.3267	6.0821	5.8676	4.2679	2.4608		2.4594	4.2585
H13	3.3773	3.8529	3.3806	2.1369	1.0749	2.1380	4.6203	5.6960	4.6937	4.9268	4.2662	2.4594		2.4631
H14	2.1367	3.3797	3.8474	3.3696	2.1372	1.0767	2.6820	3.8654	2.3760	4.2564	4.9225	4.2585	2.4631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.889	C1	C2	H10	118.977
C1	C6	C5	120.223	C1	C6	H14	119.826
C1	C7	O8	124.638	C1	C7	H9	114.773
C2	C1	C6	119.947	C2	C1	C7	120.308
C2	C3	C4	119.942	C2	C3	H11	120.074
C3	C2	H10	121.134	C3	C4	C5	120.398
C3	C4	H12	119.785	C4	C3	H11	119.984
C4	C5	C6	119.601	C4	C5	H13	120.223
C5	C4	H12	119.817	C5	C6	H14	119.951
C6	C1	C7	119.745	C6	C5	H13	120.176
O8	C7	H9	120.588

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HF/6-311G**

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	-0.239
2	C	-0.036
3	C	-0.088
4	C	-0.080
5	C	-0.091
6	C	-0.070
7	C	0.388
8	O	-0.393
9	H	0.065
10	H	0.122
11	H	0.108
12	H	0.107
13	H	0.105
14	H	0.101

	x	y	z	Total
	2.505	-2.328	0.000	3.420
CHELPG
AIM
ESP

	x	y	z
x	12.312	-0.922	0.000
y	-0.922	13.838	0.000
z	0.000	0.000	4.867

<r²>	259.103
(<r²>)^1/2	16.097

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)