CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-349.137350
Energy at 298.15K	-349.149835
HF Energy	-347.843488
Nuclear repulsion energy	409.412355

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3134	14.35
2	A'	3210	3111	2.13
3	A'	3191	3093	8.87
4	A'	3156	3059	29.10
5	A'	3062	2968	49.19
6	A'	3059	2965	25.30
7	A'	3049	2955	11.38
8	A'	1639	1588	5.11
9	A'	1497	1451	9.22
10	A'	1495	1449	6.78
11	A'	1481	1436	0.20
12	A'	1470	1425	0.28
13	A'	1395	1352	1.51
14	A'	1363	1321	1.02
15	A'	1294	1254	0.98
16	A'	1227	1189	0.55
17	A'	1184	1147	0.09
18	A'	1115	1080	5.44
19	A'	1074	1041	0.23
20	A'	1044	1012	3.62
21	A'	998	967	0.27
22	A'	934	905	0.01
23	A'	910	882	0.49
24	A'	888	861	1.30
25	A'	815	790	0.49
26	A'	739	717	53.49
27	A'	668	647	22.38
28	A'	576	558	3.05
29	A'	495	480	9.02
30	A'	310	301	0.02
31	A'	273	265	0.59
32	A'	99	96	0.34
33	A"	3220	3121	24.81
34	A"	3192	3094	6.22
35	A"	3150	3053	40.37
36	A"	3120	3024	16.55
37	A"	3099	3004	1.06
38	A"	1618	1568	0.14
39	A"	1492	1446	6.24
40	A"	1482	1437	0.17
41	A"	1450	1405	5.17
42	A"	1326	1285	0.58
43	A"	1306	1266	0.23
44	A"	1239	1201	0.43
45	A"	1163	1127	0.00
46	A"	1113	1079	3.83
47	A"	1060	1027	2.18
48	A"	937	908	0.00
49	A"	868	842	0.59
50	A"	837	811	0.03
51	A"	739	716	0.78
52	A"	616	597	0.01
53	A"	400	388	0.00
54	A"	344	334	0.08
55	A"	247	240	0.01
56	A"	89	87	0.02
57	A"	44	42	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40546.1 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 39297.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/aug-cc-pVDZ

A	B	C
0.14188	0.02857	0.02555

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.401	-0.731	1.213
C2	0.401	-2.138	1.217
C3	0.400	-2.847	0.000
C4	0.401	-2.138	-1.217
C5	0.401	-0.731	-1.213
C6	0.401	-0.010	0.000
C7	0.349	1.499	0.000
C8	-1.096	2.019	0.000
C9	-1.159	3.549	0.000
H10	0.405	-0.185	2.163
H11	0.405	-2.680	2.167
H12	0.403	-3.941	0.000
H13	0.405	-2.680	-2.167
H14	0.405	-0.185	-2.163
H15	0.877	1.889	0.888
H16	0.877	1.889	-0.888
H17	-1.620	1.618	-0.884
H18	-1.620	1.618	0.884
H19	-2.201	3.904	0.000
H20	-0.660	3.963	0.890
H21	-0.660	3.963	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.4076	2.4395	2.8087	2.4269	1.4114	2.5393	3.3576	4.7143	1.0955	2.1704	3.4315	3.9027	3.4205	2.6831	3.3923	3.7414	3.1156	5.4521	4.8233	5.2522
C2	1.4076		1.4084	2.4341	2.8087	2.4518	3.8362	4.5831	6.0219	2.1704	1.0940	2.1747	3.4276	3.9041	4.0693	4.5696	4.7546	4.2781	6.6907	6.2018	6.5419
C3	2.4395	1.4084		1.4084	2.4395	2.8371	4.3466	5.0908	6.5836	3.4301	2.1738	1.0935	2.1738	3.4301	4.8426	4.8426	4.9796	4.9796	7.2351	6.9497	6.9497
C4	2.8087	2.4341	1.4084		1.4076	2.4518	3.8362	4.5831	6.0219	3.9041	3.4276	2.1747	1.0940	2.1704	4.5696	4.0693	4.2781	4.7546	6.6907	6.5419	6.2018
C5	2.4269	2.8087	2.4395	1.4076		1.4114	2.5393	3.3576	4.7143	3.4205	3.9027	3.4315	2.1704	1.0955	3.3923	2.6831	3.1156	3.7414	5.4521	5.2522	4.8233
C6	1.4114	2.4518	2.8371	2.4518	1.4114		1.5102	2.5217	3.8864	2.1704	3.4392	3.9306	3.4392	2.1704	2.1500	2.1500	2.7417	2.7417	4.7005	4.2079	4.2079
C7	2.5393	3.8362	4.3466	3.8362	2.5393	1.5102		1.5362	2.5453	2.7423	4.7085	5.4401	4.7085	2.7423	1.1039	1.1039	2.1620	2.1620	3.5056	2.8077	2.8077
C8	3.3576	4.5831	5.0908	4.5831	3.3576	2.5217	1.5362		1.5316	3.4338	5.3883	6.1453	5.3883	3.4338	2.1675	2.1675	1.1031	1.1031	2.1853	2.1826	2.1826
C9	4.7143	6.0219	6.5836	6.0219	4.7143	3.8864	2.5453	1.5316		4.5905	6.7787	7.6511	6.7787	4.5905	2.7730	2.7730	2.1735	2.1735	1.1006	1.1016	1.1016
H10	1.0955	2.1704	3.4301	3.9041	3.4205	2.1704	2.7423	3.4338	4.5905		2.4952	4.3340	4.9981	4.3266	2.4807	3.7196	4.0789	2.9979	5.3099	4.4682	5.2601
H11	2.1704	1.0940	2.1738	3.4276	3.9027	3.4392	4.7085	5.3883	6.7787	2.4952		2.5072	4.3348	4.9981	4.7690	5.5173	5.6466	4.9214	7.4058	6.8486	7.3906
H12	3.4315	2.1747	1.0935	2.1747	3.4315	3.9306	5.4401	6.1453	7.6511	4.3340	2.5072		2.5072	4.3340	5.9162	5.9162	5.9809	5.9809	8.2660	8.0247	8.0247
H13	3.9027	3.4276	2.1738	1.0940	2.1704	3.4392	4.7085	5.3883	6.7787	4.9981	4.3348	2.5072		2.4952	5.5173	4.7690	4.9214	5.6466	7.4058	7.3906	6.8486
H14	3.4205	3.9041	3.4301	2.1704	1.0955	2.1704	2.7423	3.4338	4.5905	4.3266	4.9981	4.3340	2.4952		3.7196	2.4807	2.9979	4.0789	5.3099	5.2601	4.4682
H15	2.6831	4.0693	4.8426	4.5696	3.3923	2.1500	1.1039	2.1675	2.7730	2.4807	4.7690	5.9162	5.5173	3.7196		1.7755	3.0737	2.5117	3.7844	2.5813	3.1344
H16	3.3923	4.5696	4.8426	4.0693	2.6831	2.1500	1.1039	2.1675	2.7730	3.7196	5.5173	5.9162	4.7690	2.4807	1.7755		2.5117	3.0737	3.7844	3.1344	2.5813
H17	3.7414	4.7546	4.9796	4.2781	3.1156	2.7417	2.1620	1.1031	2.1735	4.0789	5.6466	5.9809	4.9214	2.9979	3.0737	2.5117		1.7681	2.5195	3.0938	2.5344
H18	3.1156	4.2781	4.9796	4.7546	3.7414	2.7417	2.1620	1.1031	2.1735	2.9979	4.9214	5.9809	5.6466	4.0789	2.5117	3.0737	1.7681		2.5195	2.5344	3.0938
H19	5.4521	6.6907	7.2351	6.6907	5.4521	4.7005	3.5056	2.1853	1.1006	5.3099	7.4058	8.2660	7.4058	5.3099	3.7844	3.7844	2.5195	2.5195		1.7807	1.7807
H20	4.8233	6.2018	6.9497	6.5419	5.2522	4.2079	2.8077	2.1826	1.1016	4.4682	6.8486	8.0247	7.3906	5.2601	2.5813	3.1344	3.0938	2.5344	1.7807		1.7806
H21	5.2522	6.5419	6.9497	6.2018	4.8233	4.2079	2.8077	2.1826	1.1016	5.2601	7.3906	8.0247	6.8486	4.4682	3.1344	2.5813	2.5344	3.0938	1.7807	1.7806

picture of n-propyl benzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.064	C1	C2	H11	119.842
C1	C6	C5	118.578	C1	C6	C7	120.690
C2	C1	C6	120.859	C2	C1	H10	119.729
C2	C3	C4	119.577	C2	C3	H12	120.211
C3	C2	H11	120.094	C3	C4	C5	120.064
C3	C4	H13	120.094	C4	C3	H12	120.211
C4	C5	C6	120.859	C4	C5	H14	119.729
C5	C4	H13	119.842	C5	C6	C7	120.690
C6	C1	H10	119.411	C6	C5	H14	119.411
C6	C7	C8	111.743	C6	C7	H15	109.685
C6	C7	H16	109.685	C7	C8	C9	112.138
C7	C8	H17	108.894	C7	C8	H18	108.894
C8	C7	H15	109.276	C8	C7	H16	109.276
C8	C9	H19	111.191	C8	C9	H20	110.911
C8	C9	H21	110.911	C9	C8	H17	110.107
C9	C8	H18	110.107	H15	C7	H16	107.060
H17	C8	H18	106.530	H19	C9	H20	107.922
H19	C9	H21	107.922	H20	C9	H21	107.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₁₂ (n-propyl benzene)

using model chemistry: MP2=FULL/aug-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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All results from a given calculation for C9H12 (n-propyl benzene)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₉H₁₂ (n-propyl benzene)