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	hartrees
Energy at 0K	-344.546186
Energy at 298.15K
HF Energy	-343.456757
Nuclear repulsion energy	318.809148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3248	3248
2	A'	3242	3242
3	A'	3232	3232
4	A'	3220	3220
5	A'	3209	3209
6	A'	2948	2948
7	A'	1768	1768
8	A'	1659	1659
9	A'	1642	1642
10	A'	1520	1520
11	A'	1487	1487
12	A'	1481	1481
13	A'	1415	1415
14	A'	1321	1321
15	A'	1242	1242
16	A'	1180	1180
17	A'	1173	1173
18	A'	1095	1095
19	A'	1043	1043
20	A'	1007	1007
21	A'	839	839
22	A'	653	653
23	A'	615	615
24	A'	436	436
25	A'	218	218
26	A"	1021	1021
27	A"	969	969
28	A"	959	959
29	A"	914	914
30	A"	859	859
31	A"	742	742
32	A"	634	634
33	A"	456	456
34	A"	405	405
35	A"	236	236
36	A"	119	119

Atom	x (Å)	y (Å)
C1	0.000	0.579
C2	-1.042	-0.371
C3	-0.734	-1.737
C4	0.610	-2.159
C5	1.649	-1.211
C6	1.344	0.159
C7	-0.323	2.033
O8	-1.458	2.487
H9	0.572	2.708
H10	-2.077	-0.014
H11	-1.538	-2.480
H12	0.847	-3.228
H13	2.693	-1.542
H14	2.145	0.907

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4093	2.4293	2.8045	2.4337	1.4077	1.4899	2.4014	2.2045	2.1595	3.4239	3.8997	3.4276	2.1705
C2	1.4093		1.4009	2.4344	2.8189	2.4435	2.5086	2.8873	3.4754	1.0945	2.1674	3.4251	3.9138	3.4338
C3	2.4293	1.4009		1.4087	2.4402	2.8129	3.7925	4.2854	4.6327	2.1844	1.0950	2.1729	3.4320	3.9095
C4	2.8045	2.4344	1.4087		1.4058	2.4311	4.2944	5.0849	4.8665	3.4377	2.1723	1.0951	2.1717	3.4289
C5	2.4337	2.8189	2.4402	1.4058		1.4041	3.7968	4.8300	4.0643	3.9131	3.4304	2.1702	1.0949	2.1761
C6	1.4077	2.4435	2.8129	2.4311	1.4041		2.5081	3.6425	2.6628	3.4247	3.9079	3.4234	2.1713	1.0966
C7	1.4899	2.5086	3.7925	4.2944	3.7968	2.5081		1.2221	1.1209	2.6953	4.6740	5.3896	4.6775	2.7133
O8	2.4014	2.8873	4.2854	5.0849	4.8300	3.6425	1.2221		2.0420	2.5760	4.9675	6.1619	5.7845	3.9345
H9	2.2045	3.4754	4.6327	4.8665	4.0643	2.6628	1.1209	2.0420		3.7976	5.6006	5.9420	4.7497	2.3911
H10	2.1595	1.0945	2.1844	3.4377	3.9131	3.4247	2.6953	2.5760	3.7976		2.5242	4.3445	5.0080	4.3214
H11	3.4239	2.1674	1.0950	2.1723	3.4304	3.9079	4.6740	4.9675	5.6006	2.5242		2.4995	4.3335	5.0045
H12	3.8997	3.4251	2.1729	1.0951	2.1702	3.4234	5.3896	6.1619	5.9420	4.3445	2.4995		2.4996	4.3344
H13	3.4276	3.9138	3.4320	2.1717	1.0949	2.1713	4.6775	5.7845	4.7497	5.0080	4.3335	2.4996		2.5100
H14	2.1705	3.4338	3.9095	3.4289	2.1761	1.0966	2.7133	3.9345	2.3911	4.3214	5.0045	4.3344	2.5100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.648	C1	C2	H10	118.657
C1	C6	C5	119.892	C1	C6	H14	119.641
C1	C7	O8	124.315	C1	C7	H9	114.470
C2	C1	C6	120.323	C2	C1	C7	119.806
C2	C3	C4	120.101	C2	C3	H11	120.046
C3	C2	H10	121.694	C3	C4	C5	120.224
C3	C4	H12	119.889	C4	C3	H11	119.853
C4	C5	C6	119.811	C4	C5	H13	120.041
C5	C4	H12	119.886	C5	C6	H14	120.467
C6	C1	C7	119.871	C6	C5	H13	120.148
O8	C7	H9	121.216

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: ROMP2/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	-0.279
2	C	0.054
3	C	-0.021
4	C	-0.012
5	C	-0.024
6	C	0.008
7	C	0.380
8	O	-0.338
9	H	0.022
10	H	0.054
11	H	0.041
12	H	0.042
13	H	0.039
14	H	0.035

<r²>	265.105
(<r²>)^1/2	16.282

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: ROMP2/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)