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	hartrees
Energy at 0K	-59.041178
Energy at 298.15K	-59.047375
Nuclear repulsion energy	160.013453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3087	8.94
2	A'	3217	3079	15.19
3	A'	3204	3067	15.88
4	A'	3190	3053	2.87
5	A'	3181	3045	1.16
6	A'	2939	2813	115.99
7	A'	1809	1731	300.06
8	A'	1671	1600	26.22
9	A'	1660	1589	13.42
10	A'	1516	1451	2.45
11	A'	1478	1415	9.89
12	A'	1426	1365	6.02
13	A'	1402	1342	11.49
14	A'	1309	1253	11.57
15	A'	1229	1176	67.77
16	A'	1168	1118	8.87
17	A'	1158	1108	1.59
18	A'	1091	1044	7.78
19	A'	1041	996	3.08
20	A'	990	948	0.05
21	A'	825	790	29.01
22	A'	632	605	22.59
23	A'	591	566	0.76
24	A'	423	405	0.27
25	A'	191	183	8.07
26	A"	1049	1004	3.83
27	A"	1032	988	1.90
28	A"	1030	986	2.79
29	A"	966	925	1.02
30	A"	896	858	0.00
31	A"	785	751	89.73
32	A"	690	660	20.18
33	A"	450	431	8.69
34	A"	409	391	0.14
35	A"	242	232	10.08
36	A"	126	120	4.66

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.065	-0.363
C3	-0.772	-1.742
C4	0.577	-2.180
C5	1.638	-1.243
C6	1.349	0.140
C7	-0.284	2.045
O8	-1.405	2.542
H9	0.625	2.698
H10	-2.093	0.007
H11	-1.584	-2.475
H12	0.799	-3.252
H13	2.675	-1.589
H14	2.159	0.875

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4212	2.4445	2.8176	2.4491	1.4182	1.4951	2.4151	2.2110	2.1696	3.4383	3.9114	3.4424	2.1797
C2	1.4212		1.4095	2.4497	2.8430	2.4662	2.5320	2.9250	3.4972	1.0925	2.1739	3.4377	3.9360	3.4543
C3	2.4445	1.4095		1.4190	2.4611	2.8354	3.8184	4.3304	4.6548	2.1917	1.0933	2.1788	3.4502	3.9298
C4	2.8176	2.4497	1.4190		1.4151	2.4450	4.3126	5.1215	4.8789	3.4520	2.1811	1.0938	2.1790	3.4409
C5	2.4491	2.8430	2.4611	1.4151		1.4129	3.8092	4.8566	4.0698	3.9351	3.4489	2.1764	1.0931	2.1820
C6	1.4182	2.4662	2.8354	2.4450	1.4129		2.5098	3.6542	2.6591	3.4448	3.9287	3.4355	2.1789	1.0944
C7	1.4951	2.5320	3.8184	4.3126	3.8092	2.5098		1.2254	1.1195	2.7252	4.7028	5.4064	4.6870	2.7092
O8	2.4151	2.9250	4.3304	5.1215	4.8566	3.6542	1.2254		2.0354	2.6270	5.0197	6.1985	5.8061	3.9342
H9	2.2110	3.4972	4.6548	4.8789	4.0698	2.6591	1.1195	2.0354		3.8252	5.6245	5.9524	4.7526	2.3827
H10	2.1696	1.0925	2.1917	3.4520	3.9351	3.4448	2.7252	2.6270	3.8252		2.5331	4.3568	5.0281	4.3402
H11	3.4383	2.1739	1.0933	2.1811	3.4489	3.9287	4.7028	5.0197	5.6245	2.5331		2.5062	4.3495	5.0231
H12	3.9114	3.4377	2.1788	1.0938	2.1764	3.4355	5.4064	6.1985	5.9524	4.3568	2.5062		2.5062	4.3454
H13	3.4424	3.9360	3.4502	2.1790	1.0931	2.1789	4.6870	5.8061	4.7526	5.0281	4.3495	2.5062		2.5182
H14	2.1797	3.4543	3.9298	3.4409	2.1820	1.0944	2.7092	3.9342	2.3827	4.3402	5.0231	4.3454	2.5182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.434	C1	C2	H10	118.753
C1	C6	C5	119.778	C1	C6	H14	119.780
C1	C7	O8	124.881	C1	C7	H9	114.725
C2	C1	C6	120.579	C2	C1	C7	120.479
C2	C3	C4	120.009	C2	C3	H11	120.060
C3	C2	H10	121.814	C3	C4	C5	120.538
C3	C4	H12	119.683	C4	C3	H11	119.930
C4	C5	C6	119.662	C4	C5	H13	120.079
C5	C4	H12	119.779	C5	C6	H14	120.442
C6	C1	C7	118.942	C6	C5	H13	120.259
O8	C7	H9	120.394

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	0.237
2	C	-0.041
3	C	-0.399
4	C	-0.262
5	C	-0.381
6	C	-0.234
7	C	-0.630
8	O	-0.057
9	H	0.180
10	H	0.353
11	H	0.304
12	H	0.294
13	H	0.306
14	H	0.330

	x	y	z	Total
	2.399	-2.621	0.000	3.553
CHELPG
AIM
ESP

	x	y	z
x	12.722	-1.291	0.000
y	-1.291	15.353	0.000
z	0.000	0.000	4.776

<r²>	0.000
(<r²>)^1/2	0.000

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)