CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-349.059570
Energy at 298.15K	-349.072093
HF Energy	-347.808443
Nuclear repulsion energy	411.402813

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3054	17.97
2	A'	3233	3034	4.08
3	A'	3217	3019	9.64
4	A'	3178	2982	31.74
5	A'	3098	2907	55.62
6	A'	3096	2905	13.16
7	A'	3086	2895	8.66
8	A'	1719	1613	4.77
9	A'	1583	1485	14.21
10	A'	1571	1475	6.21
11	A'	1557	1461	0.35
12	A'	1551	1456	0.49
13	A'	1476	1385	2.15
14	A'	1442	1353	0.63
15	A'	1354	1270	1.20
16	A'	1266	1188	0.15
17	A'	1242	1166	0.08
18	A'	1152	1081	6.37
19	A'	1095	1028	0.43
20	A'	1081	1015	2.22
21	A'	1035	971	0.42
22	A'	937	879	1.00
23	A'	918	861	0.29
24	A'	886	831	0.48
25	A'	841	789	0.08
26	A'	749	703	62.60
27	A'	636	597	8.28
28	A'	571	536	0.69
29	A'	499	468	6.16
30	A'	318	299	0.01
31	A'	282	265	0.62
32	A'	104	98	0.27
33	A"	3242	3042	32.70
34	A"	3218	3019	5.92
35	A"	3173	2978	45.15
36	A"	3143	2949	17.91
37	A"	3121	2929	1.37
38	A"	1693	1588	0.98
39	A"	1560	1464	6.33
40	A"	1533	1439	8.36
41	A"	1393	1307	0.46
42	A"	1363	1279	0.24
43	A"	1337	1255	0.03
44	A"	1289	1210	0.27
45	A"	1213	1138	0.01
46	A"	1156	1085	4.39
47	A"	1103	1035	0.71
48	A"	920	864	0.01
49	A"	904	849	0.62
50	A"	855	802	0.02
51	A"	760	713	1.30
52	A"	645	605	0.02
53	A"	408	383	0.00
54	A"	354	332	0.07
55	A"	250	235	0.01
56	A"	89	84	0.00
57	A"	35	33	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41393.2 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 38839.2 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 MP3=FULL/6-31G*

A	B	C
0.14538	0.02860	0.02559

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.392	-0.738	1.202
C2	0.392	-2.132	1.205
C3	0.392	-2.835	0.000
C4	0.392	-2.132	-1.205
C5	0.392	-0.738	-1.202
C6	0.396	-0.023	0.000
C7	0.349	1.486	0.000
C8	-1.086	2.027	0.000
C9	-1.133	3.553	0.000
H10	0.396	-0.197	2.147
H11	0.396	-2.670	2.150
H12	0.395	-3.921	0.000
H13	0.396	-2.670	-2.150
H14	0.396	-0.197	-2.147
H15	0.879	1.870	0.880
H16	0.879	1.870	-0.880
H17	-1.614	1.636	-0.878
H18	-1.614	1.636	0.878
H19	-2.166	3.917	0.000
H20	-0.633	3.961	0.885
H21	-0.633	3.961	-0.885

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		1.3944	2.4170	2.7824	2.4049	1.3989	2.5285	3.3582	4.7107	1.0886	2.1523	3.4030	3.8695	3.3930	2.6724	3.3728	3.7406	3.1253	5.4459	4.8199	5.2429
C2	1.3944		1.3950	2.4107	2.7824	2.4294	3.8140	4.5760	6.0092	2.1524	1.0871	2.1572	3.3982	3.8710	4.0448	4.5392	4.7506	4.2818	6.6776	6.1873	6.5229
C3	2.4170	1.3950		1.3950	2.4170	2.8117	4.3208	5.0815	6.5679	3.4011	2.1562	1.0867	2.1562	3.4011	4.8109	4.8109	4.9784	4.9784	7.2200	6.9292	6.9292
C4	2.7824	2.4107	1.3950		1.3944	2.4294	3.8140	4.5760	6.0092	3.8710	3.3982	2.1572	1.0871	2.1524	4.5392	4.0448	4.2818	4.7506	6.6776	6.5229	6.1873
C5	2.4049	2.7824	2.4170	1.3944		1.3989	2.5285	3.3582	4.7107	3.3930	3.8695	3.4030	2.1523	1.0886	3.3728	2.6724	3.1253	3.7406	5.4459	5.2429	4.8199
C6	1.3989	2.4294	2.8117	2.4294	1.3989		1.5096	2.5295	3.8897	2.1542	3.4105	3.8984	3.4105	2.1542	2.1429	2.1429	2.7501	2.7501	4.6993	4.2086	4.2086
C7	2.5285	3.8140	4.3208	3.8140	2.5285	1.5096		1.5335	2.5439	2.7285	4.6797	5.4075	4.6797	2.7285	1.0974	1.0974	2.1555	2.1555	3.4975	2.8057	2.8057
C8	3.3582	4.5760	5.0815	4.5760	3.3582	2.5295	1.5335		1.5273	3.4285	5.3745	6.1301	5.3745	3.4285	2.1596	2.1596	1.0968	1.0968	2.1765	2.1746	2.1746
C9	4.7107	6.0092	6.5679	6.0092	4.7107	3.8897	2.5439	1.5273		4.5845	6.7601	7.6297	6.7601	4.5845	2.7680	2.7680	2.1632	2.1632	1.0945	1.0954	1.0954
H10	1.0886	2.1524	3.4011	3.8710	3.3930	2.1542	2.7285	3.4285	4.5845		2.4735	4.2990	4.9582	4.2943	2.4718	3.6974	4.0689	3.0021	5.3009	4.4655	5.2480
H11	2.1523	1.0871	2.1562	3.3982	3.8695	3.4105	4.6797	5.3745	6.7601	2.4735		2.4874	4.3000	4.9582	4.7392	5.4800	5.6353	4.9197	7.3877	6.8289	7.3651
H12	3.4030	2.1572	1.0867	2.1572	3.4030	3.8984	5.4075	6.1301	7.6297	4.2990	2.4874		2.4874	4.2990	5.8777	5.8777	5.9745	5.9745	8.2461	7.9982	7.9982
H13	3.8695	3.3982	2.1562	1.0871	2.1523	3.4105	4.6797	5.3745	6.7601	4.9582	4.3000	2.4874		2.4735	5.4800	4.7392	4.9197	5.6353	7.3877	7.3651	6.8289
H14	3.3930	3.8710	3.4011	2.1524	1.0886	2.1542	2.7285	3.4285	4.5845	4.2943	4.9582	4.2990	2.4735		3.6974	2.4718	3.0021	4.0689	5.3009	5.2480	4.4655
H15	2.6724	4.0448	4.8109	4.5392	3.3728	2.1429	1.0974	2.1596	2.7680	2.4718	4.7392	5.8777	5.4800	3.6974		1.7606	3.0604	2.5046	3.7736	2.5806	3.1266
H16	3.3728	4.5392	4.8109	4.0448	2.6724	2.1429	1.0974	2.1596	2.7680	3.6974	5.4800	5.8777	4.7392	2.4718	1.7606		2.5046	3.0604	3.7736	3.1266	2.5806
H17	3.7406	4.7506	4.9784	4.2818	3.1253	2.7501	2.1555	1.0968	2.1632	4.0689	5.6353	5.9745	4.9197	3.0021	3.0604	2.5046		1.7566	2.5056	3.0786	2.5236
H18	3.1253	4.2818	4.9784	4.7506	3.7406	2.7501	2.1555	1.0968	2.1632	3.0021	4.9197	5.9745	5.6353	4.0689	2.5046	3.0604	1.7566		2.5056	2.5236	3.0786
H19	5.4459	6.6776	7.2200	6.6776	5.4459	4.6993	3.4975	2.1765	1.0945	5.3009	7.3877	8.2461	7.3877	5.3009	3.7736	3.7736	2.5056	2.5056		1.7708	1.7708
H20	4.8199	6.1873	6.9292	6.5229	5.2429	4.2086	2.8057	2.1746	1.0954	4.4655	6.8289	7.9982	7.3651	5.2480	2.5806	3.1266	3.0786	2.5236	1.7708		1.7698
H21	5.2429	6.5229	6.9292	6.1873	4.8199	4.2086	2.8057	2.1746	1.0954	5.2480	7.3651	7.9982	6.8289	4.4655	3.1266	2.5806	2.5236	3.0786	1.7708	1.7698

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	120.109	C1	C2	H11	119.786
C1	C6	C5	118.531	C1	C6	C7	120.713
C2	C1	C6	120.853	C2	C1	H10	119.679
C2	C3	C4	119.544	C2	C3	H12	120.228
C3	C2	H11	120.105	C3	C4	C5	120.109
C3	C4	H13	120.105	C4	C3	H12	120.228
C4	C5	C6	120.853	C4	C5	H14	119.679
C5	C4	H13	119.786	C5	C6	C7	120.713
C6	C1	H10	119.467	C6	C5	H14	119.467
C6	C7	C8	112.448	C6	C7	H15	109.551
C6	C7	H16	109.551	C7	C8	C9	112.434
C7	C8	H17	108.940	C7	C8	H18	108.940
C8	C7	H15	109.222	C8	C7	H16	109.222
C8	C9	H19	111.156	C8	C9	H20	110.956
C8	C9	H21	110.956	C9	C8	H17	109.964
C9	C8	H18	109.964	H15	C7	H16	106.680
H17	C8	H18	106.409	H19	C9	H20	107.925
H19	C9	H21	107.925	H20	C9	H21	107.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31G*

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

using model chemistry: MP3=FULL/6-31G*

States and conformations

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