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	hartrees
Energy at 0K	-58.947186
Energy at 298.15K
HF Energy	-58.947186
Nuclear repulsion energy	159.564047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3116	19.03
2	A'	3243	3105	21.25
3	A'	3229	3092	20.27
4	A'	3213	3076	4.08
5	A'	3203	3067	1.60
6	A'	3000	2873	112.39
7	A'	1703	1630	186.82
8	A'	1677	1606	37.62
9	A'	1655	1585	60.03
10	A'	1530	1465	0.66
11	A'	1489	1426	18.06
12	A'	1432	1371	8.57
13	A'	1408	1348	1.33
14	A'	1347	1290	11.90
15	A'	1253	1199	71.67
16	A'	1201	1150	10.68
17	A'	1192	1142	0.70
18	A'	1110	1063	8.20
19	A'	1049	1005	2.43
20	A'	1007	965	0.09
21	A'	835	799	26.76
22	A'	642	615	26.29
23	A'	611	585	0.71
24	A'	434	415	0.17
25	A'	201	193	9.77
26	A"	1081	1035	1.98
27	A"	1065	1019	0.01
28	A"	1048	1003	11.08
29	A"	982	941	0.04
30	A"	921	882	0.00
31	A"	805	771	92.93
32	A"	712	682	29.21
33	A"	470	450	12.60
34	A"	418	401	0.14
35	A"	249	238	13.11
36	A"	129	124	6.33

Atom	x (Å)	y (Å)
C1	0.000	0.581
C2	-1.061	-0.370
C3	-0.757	-1.750
C4	0.599	-2.180
C5	1.655	-1.232
C6	1.356	0.151
C7	-0.297	2.042
O8	-1.448	2.533
H9	0.592	2.711
H10	-2.089	-0.009
H11	-1.561	-2.487
H12	0.828	-3.247
H13	2.692	-1.570
H14	2.159	0.891

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4245	2.4506	2.8250	2.4546	1.4221	1.4913	2.4307	2.2106	2.1705	3.4418	3.9163	3.4452	2.1808
C2	1.4245		1.4127	2.4552	2.8487	2.4719	2.5304	2.9289	3.4962	1.0900	2.1746	3.4412	3.9392	3.4576
C3	2.4506	1.4127		1.4221	2.4664	2.8422	3.8200	4.3383	4.6602	2.1922	1.0906	2.1801	3.4532	3.9341
C4	2.8250	2.4552	1.4221		1.4188	2.4512	4.3162	5.1382	4.8908	3.4549	2.1816	1.0913	2.1802	3.4449
C5	2.4546	2.8487	2.4664	1.4188		1.4156	3.8121	4.8791	4.0838	3.9383	3.4517	2.1774	1.0905	2.1828
C6	1.4221	2.4719	2.8422	2.4512	1.4156		2.5114	3.6789	2.6709	3.4483	3.9328	3.4389	2.1786	1.0920
C7	1.4913	2.5304	3.8200	4.3162	3.8121	2.5114		1.2515	1.1123	2.7235	4.7018	5.4075	4.6881	2.7120
O8	2.4307	2.9289	4.3383	5.1382	4.8791	3.6789	1.2515		2.0480	2.6211	5.0205	6.2119	5.8284	3.9629
H9	2.2106	3.4962	4.6602	4.8908	4.0838	2.6709	1.1123	2.0480		3.8188	5.6256	5.9623	4.7676	2.4009
H10	2.1705	1.0900	2.1922	3.4549	3.9383	3.4483	2.7235	2.6211	3.8188		2.5331	4.3582	5.0288	4.3419
H11	3.4418	2.1746	1.0906	2.1816	3.4517	3.9328	4.7018	5.0205	5.6256	2.5331		2.5075	4.3506	5.0247
H12	3.9163	3.4412	2.1801	1.0913	2.1774	3.4389	5.4075	6.2119	5.9623	4.3582	2.5075		2.5071	4.3469
H13	3.4452	3.9392	3.4532	2.1802	1.0905	2.1786	4.6881	5.8284	4.7676	5.0288	4.3506	2.5071		2.5181
H14	2.1808	3.4576	3.9341	3.4449	2.1828	1.0920	2.7120	3.9629	2.4009	4.3419	5.0247	4.3469	2.5181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.472	C1	C2	H10	118.751
C1	C6	C5	119.765	C1	C6	H14	119.754
C1	C7	O8	124.569	C1	C7	H9	115.453
C2	C1	C6	120.537	C2	C1	C7	120.395
C2	C3	C4	120.014	C2	C3	H11	120.062
C3	C2	H10	121.776	C3	C4	C5	120.494
C3	C4	H12	119.741	C4	C3	H11	119.925
C4	C5	C6	119.718	C4	C5	H13	120.081
C5	C4	H12	119.766	C5	C6	H14	120.482
C6	C1	C7	119.068	C6	C5	H13	120.201
O8	C7	H9	119.979

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B1B95/CEP-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	0.173
2	C	-0.014
3	C	-0.374
4	C	-0.238
5	C	-0.356
6	C	-0.187
7	C	-0.579
8	O	-0.087
9	H	0.180
10	H	0.334
11	H	0.283
12	H	0.274
13	H	0.283
14	H	0.307

	x	y	z	Total
	2.812	-2.836	0.000	3.993
CHELPG
AIM
ESP

	x	y	z
x	12.607	-1.444	0.000
y	-1.444	15.055	0.000
z	0.000	0.000	4.373

<r²>	210.242
(<r²>)^1/2	14.500

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)