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	hartrees
Energy at 0K	-345.496115
Energy at 298.15K
HF Energy	-345.496115
Nuclear repulsion energy	321.611134

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'	3244	3087	8.43	207.15	0.11	0.20
2	A'	3238	3081	11.80	89.87	0.14	0.24
3	A'	3228	3071	11.87	83.27	0.75	0.86
4	A'	3216	3060	1.20	79.41	0.71	0.83
5	A'	3204	3049	4.54	47.51	0.42	0.59
6	A'	2934	2792	126.69	123.23	0.29	0.46
7	A'	1835	1746	236.85	79.14	0.34	0.51
8	A'	1683	1601	27.54	78.87	0.52	0.69
9	A'	1666	1585	10.86	8.96	0.55	0.71
10	A'	1544	1469	0.83	1.16	0.27	0.43
11	A'	1507	1434	13.15	1.12	0.28	0.43
12	A'	1439	1369	9.63	3.97	0.71	0.83
13	A'	1395	1327	6.00	0.96	0.69	0.82
14	A'	1344	1279	15.97	1.66	0.48	0.65
15	A'	1247	1186	61.03	23.89	0.26	0.41
16	A'	1198	1140	16.42	6.57	0.19	0.33
17	A'	1193	1135	3.30	8.90	0.68	0.81
18	A'	1114	1060	5.59	0.80	0.23	0.38
19	A'	1059	1008	1.87	12.63	0.11	0.20
20	A'	1023	973	0.20	21.20	0.10	0.18
21	A'	850	809	31.49	9.54	0.15	0.27
22	A'	664	632	23.79	2.84	0.37	0.54
23	A'	629	598	0.53	5.36	0.75	0.86
24	A'	444	423	0.18	5.35	0.36	0.53
25	A'	217	207	8.09	0.59	0.55	0.71
26	A"	1044	993	0.35	7.05	0.75	0.86
27	A"	1020	971	0.00	0.15	0.75	0.86
28	A"	999	951	0.09	0.01	0.75	0.86
29	A"	949	903	1.60	0.80	0.75	0.86
30	A"	875	832	0.04	4.61	0.75	0.86
31	A"	768	730	47.31	1.50	0.75	0.86
32	A"	708	674	21.30	0.17	0.75	0.86
33	A"	465	443	4.81	0.40	0.75	0.86
34	A"	419	399	0.13	0.03	0.75	0.86
35	A"	240	228	7.29	1.24	0.75	0.86
36	A"	125	119	4.27	2.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.035	-0.367
C3	-0.737	-1.721
C4	0.594	-2.142
C5	1.628	-1.209
C6	1.330	0.149
C7	-0.310	2.017
O8	-1.429	2.480
H9	0.581	2.681
H10	-2.058	-0.008
H11	-1.536	-2.455
H12	0.825	-3.202
H13	2.661	-1.541
H14	2.128	0.887

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3984	2.4099	2.7791	2.4141	1.3963	1.4763	2.3825	2.1865	2.1390	3.3952	3.8641	3.3986	2.1506
C2	1.3984		1.3867	2.4091	2.7934	2.4208	2.4918	2.8739	3.4502	1.0845	2.1469	3.3904	3.8778	3.4022
C3	2.4099	1.3867		1.3957	2.4199	2.7872	3.7624	4.2576	4.5954	2.1637	1.0847	2.1517	3.4022	3.8738
C4	2.7791	2.4091	1.3957		1.3925	2.4056	4.2554	5.0448	4.8227	3.4041	2.1529	1.0850	2.1519	3.3944
C5	2.4141	2.7934	2.4199	1.3925		1.3901	3.7631	4.7910	4.0285	3.8774	3.4005	2.1488	1.0845	2.1544
C6	1.3963	2.4208	2.7872	2.4056	1.3901		2.4855	3.6120	2.6408	3.3922	3.8719	3.3885	2.1509	1.0866
C7	1.4763	2.4918	3.7624	4.2554	3.7631	2.4855		1.2115	1.1112	2.6757	4.6366	5.3404	4.6348	2.6864
O8	2.3825	2.8739	4.2576	5.0448	4.7910	3.6120	1.2115		2.0203	2.5663	4.9356	6.1122	5.7353	3.8971
H9	2.1865	3.4502	4.5954	4.8227	4.0285	2.6408	1.1112	2.0203		3.7683	5.5550	5.8880	4.7066	2.3688
H10	2.1390	1.0845	2.1637	3.4041	3.8774	3.3922	2.6757	2.5663	3.7683		2.5017	4.3026	4.9619	4.2807
H11	3.3952	2.1469	1.0847	2.1529	3.4005	3.8719	4.6366	4.9356	5.5550	2.5017		2.4759	4.2948	4.9584
H12	3.8641	3.3904	2.1517	1.0850	2.1488	3.3885	5.3404	6.1122	5.8880	4.3026	2.4759		2.4756	4.2912
H13	3.3986	3.8778	3.4022	2.1519	1.0845	2.1509	4.6348	5.7353	4.7066	4.9619	4.2948	2.4756		2.4858
H14	2.1506	3.4022	3.8738	3.3944	2.1544	1.0866	2.6864	3.8971	2.3688	4.2807	4.9584	4.2912	2.4858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.826	C1	C2	H10	118.422
C1	C6	C5	120.090	C1	C6	H14	119.517
C1	C7	O8	124.567	C1	C7	H9	114.617
C2	C1	C6	120.045	C2	C1	C7	120.153
C2	C3	C4	119.953	C2	C3	H11	120.120
C3	C2	H10	121.752	C3	C4	C5	120.430
C3	C4	H12	119.787	C4	C3	H11	119.927
C4	C5	C6	119.656	C4	C5	H13	120.117
C5	C4	H12	119.783	C5	C6	H14	120.393
C6	C1	C7	119.802	C6	C5	H13	120.227
O8	C7	H9	120.817

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: mPW1PW91/6-31G**

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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Number	Element	Mulliken
1	C	-0.006
2	C	-0.116
3	C	-0.131
4	C	-0.115
5	C	-0.132
6	C	-0.142
7	C	0.264
8	O	-0.424
9	H	0.091
10	H	0.160
11	H	0.139
12	H	0.138
13	H	0.138
14	H	0.136

	x	y	z	Total
	2.244	-2.398	0.000	3.285
CHELPG
AIM
ESP

	x	y	z
x	12.461	-1.102	0.000
y	-1.102	14.762	0.000
z	0.000	0.000	3.948

<r²>	260.176
(<r²>)^1/2	16.130

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)