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	hartrees
Energy at 0K	-345.532236
Energy at 298.15K
HF Energy	-345.532236
Nuclear repulsion energy	321.068520

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'	3232	3232	8.68	248.43	0.10	0.17
2	A'	3226	3226	9.12	74.27	0.15	0.26
3	A'	3217	3217	9.51	80.83	0.75	0.86
4	A'	3205	3205	0.97	80.58	0.69	0.82
5	A'	3194	3194	3.40	43.63	0.39	0.57
6	A'	2927	2927	106.76	158.69	0.27	0.43
7	A'	1798	1798	290.54	112.66	0.35	0.52
8	A'	1671	1671	31.60	90.52	0.56	0.72
9	A'	1653	1653	12.04	10.74	0.57	0.73
10	A'	1526	1526	1.49	0.97	0.56	0.72
11	A'	1487	1487	12.79	1.36	0.30	0.47
12	A'	1413	1413	6.88	2.80	0.70	0.82
13	A'	1389	1389	7.29	0.84	0.74	0.85
14	A'	1329	1329	15.78	1.01	0.29	0.44
15	A'	1237	1237	61.23	27.86	0.18	0.31
16	A'	1184	1184	16.12	8.14	0.13	0.23
17	A'	1179	1179	1.91	6.23	0.69	0.81
18	A'	1104	1104	5.67	1.02	0.08	0.16
19	A'	1052	1052	2.72	21.33	0.04	0.07
20	A'	1016	1016	0.18	31.41	0.04	0.07
21	A'	844	844	31.49	14.85	0.06	0.11
22	A'	660	660	23.48	2.75	0.30	0.46
23	A'	624	624	0.57	4.31	0.75	0.85
24	A'	443	443	0.23	6.02	0.20	0.33
25	A'	216	216	8.29	0.47	0.44	0.61
26	A"	1039	1039	1.25	1.43	0.75	0.86
27	A"	1025	1025	0.10	0.12	0.75	0.86
28	A"	1010	1010	0.00	0.06	0.75	0.86
29	A"	953	953	1.12	0.66	0.75	0.86
30	A"	873	873	0.00	0.39	0.75	0.86
31	A"	771	771	44.78	0.42	0.75	0.86
32	A"	709	709	33.04	0.01	0.75	0.86
33	A"	471	471	7.35	0.15	0.75	0.86
34	A"	418	418	0.08	0.01	0.75	0.86
35	A"	238	238	7.61	0.80	0.75	0.86
36	A"	120	120	4.67	1.28	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.044	-0.361
C3	-0.754	-1.720
C4	0.575	-2.151
C5	1.618	-1.226
C6	1.328	0.137
C7	-0.287	2.022
O8	-1.398	2.506
H9	0.615	2.676
H10	-2.070	0.002
H11	-1.562	-2.450
H12	0.798	-3.217
H13	2.651	-1.567
H14	2.134	0.871

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4006	2.4128	2.7838	2.4187	1.3980	1.4779	2.3858	2.1917	2.1472	3.4018	3.8728	3.4067	2.1550
C2	1.4006		1.3888	2.4139	2.7987	2.4241	2.5006	2.8888	3.4608	1.0883	2.1517	3.3986	3.8871	3.4088
C3	2.4128	1.3888		1.3982	2.4230	2.7898	3.7706	4.2740	4.6039	2.1665	1.0886	2.1572	3.4092	3.8800
C4	2.7838	2.4139	1.3982		1.3941	2.4086	4.2616	5.0579	4.8276	3.4109	2.1579	1.0890	2.1568	3.4005
C5	2.4187	2.7987	2.4230	1.3941		1.3926	3.7652	4.7976	4.0286	3.8867	3.4071	2.1538	1.0884	2.1592
C6	1.3980	2.4241	2.7898	2.4086	1.3926		2.4830	3.6118	2.6379	3.4010	3.8784	3.3955	2.1567	1.0902
C7	1.4779	2.5006	3.7706	4.2616	3.7652	2.4830		1.2113	1.1142	2.6943	4.6498	5.3506	4.6384	2.6813
O8	2.3858	2.8888	4.2740	5.0579	4.7976	3.6118	1.2113		2.0197	2.5927	4.9582	6.1299	5.7429	3.8921
H9	2.1917	3.4608	4.6039	4.8276	4.0286	2.6379	1.1142	2.0197		3.7894	5.5688	5.8963	4.7062	2.3596
H10	2.1472	1.0883	2.1665	3.4109	3.8867	3.4010	2.6943	2.5927	3.7894		2.5036	4.3115	4.9751	4.2931
H11	3.4018	2.1517	1.0886	2.1579	3.4071	3.8784	4.6498	4.9582	5.5688	2.5036		2.4816	4.3047	4.9686
H12	3.8728	3.3986	2.1572	1.0890	2.1538	3.3955	5.3506	6.1299	5.8963	4.3115	2.4816		2.4818	4.3010
H13	3.4067	3.8871	3.4092	2.1568	1.0884	2.1567	4.6384	5.7429	4.7062	4.9751	4.3047	2.4818		2.4917
H14	2.1550	3.4088	3.8800	3.4005	2.1592	1.0902	2.6813	3.8921	2.3596	4.2931	4.9686	4.3010	2.4917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.766	C1	C2	H10	118.707
C1	C6	C5	120.158	C1	C6	H14	119.498
C1	C7	O8	124.750	C1	C7	H9	114.736
C2	C1	C6	120.032	C2	C1	C7	120.596
C2	C3	C4	120.030	C2	C3	H11	120.087
C3	C2	H10	121.527	C3	C4	C5	120.402
C3	C4	H12	119.791	C4	C3	H11	119.883
C4	C5	C6	119.612	C4	C5	H13	120.135
C5	C4	H12	119.806	C5	C6	H14	120.343
C6	C1	C7	119.373	C6	C5	H13	120.253
O8	C7	H9	120.514

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: mPW1PW91/daug-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	3.677
2	C	0.094
3	C	-0.181
4	C	1.667
5	C	0.741
6	C	0.292
7	C	0.668
8	O	-0.598
9	H	-1.096
10	H	-1.142
11	H	-0.994
12	H	-1.019
13	H	-1.033
14	H	-1.077

	x	y	z	Total
	2.333	-2.567	0.000	3.469
CHELPG
AIM
ESP

	x	y	z
x	14.183	-1.213	0.000
y	-1.213	16.874	0.000
z	0.000	0.000	7.440

<r²>	261.907
(<r²>)^1/2	16.184

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)