CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-349.054628
Energy at 298.15K	-349.067146
HF Energy	-347.833276
Nuclear repulsion energy	409.036348

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3088	14.38
2	A'	3219	3066	3.12
3	A'	3201	3049	8.38
4	A'	3177	3026	26.34
5	A'	3079	2933	27.52
6	A'	3076	2930	44.20
7	A'	3067	2922	11.77
8	A'	1660	1581	3.49
9	A'	1525	1452	11.13
10	A'	1503	1432	4.92
11	A'	1488	1417	0.23
12	A'	1476	1406	0.47
13	A'	1410	1343	0.71
14	A'	1380	1315	1.30
15	A'	1303	1241	2.41
16	A'	1236	1177	0.99
17	A'	1193	1136	0.06
18	A'	1123	1070	4.68
19	A'	1083	1032	0.12
20	A'	1050	1000	2.77
21	A'	1010	962	0.56
22	A'	951	906	0.00
23	A'	919	875	0.80
24	A'	898	856	1.05
25	A'	822	783	0.17
26	A'	742	707	49.18
27	A'	654	623	10.79
28	A'	580	552	2.07
29	A'	495	472	6.93
30	A'	311	296	0.01
31	A'	275	262	0.53
32	A'	100	96	0.32
33	A"	3228	3075	26.02
34	A"	3203	3051	5.35
35	A"	3173	3022	35.75
36	A"	3139	2990	19.07
37	A"	3118	2970	0.89
38	A"	1638	1560	0.35
39	A"	1496	1425	5.91
40	A"	1484	1413	1.90
41	A"	1472	1403	5.41
42	A"	1341	1277	0.78
43	A"	1317	1254	0.18
44	A"	1248	1188	0.33
45	A"	1171	1115	0.00
46	A"	1120	1067	4.31
47	A"	1067	1016	1.39
48	A"	946	901	0.00
49	A"	875	834	0.71
50	A"	850	810	0.03
51	A"	749	714	0.96
52	A"	621	592	0.02
53	A"	401	382	0.00
54	A"	345	328	0.04
55	A"	256	243	0.00
56	A"	90	86	0.01
57	A"	42	40	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40817.6 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 38878.8 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/cc-pVDZ

A	B	C
0.14251	0.02843	0.02542

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.396	-0.737	1.213
C2	0.396	-2.144	1.216
C3	0.396	-2.852	0.000
C4	0.396	-2.144	-1.216
C5	0.396	-0.737	-1.213
C6	0.398	-0.015	0.000
C7	0.351	1.497	0.000
C8	-1.090	2.032	0.000
C9	-1.146	3.562	0.000
H10	0.400	-0.191	2.165
H11	0.400	-2.686	2.169
H12	0.399	-3.948	0.000
H13	0.400	-2.686	-2.169
H14	0.400	-0.191	-2.165
H15	0.883	1.886	0.888
H16	0.883	1.886	-0.888
H17	-1.620	1.635	-0.886
H18	-1.620	1.635	0.886
H19	-2.187	3.925	0.000
H20	-0.642	3.975	0.892
H21	-0.642	3.975	-0.892

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		1.4071	2.4388	2.8076	2.4261	1.4116	2.5425	3.3682	4.7253	1.0977	2.1716	3.4330	3.9039	3.4222	2.6872	3.3958	3.7539	3.1295	5.4655	4.8357	5.2642
C2	1.4071		1.4078	2.4330	2.8076	2.4520	3.8391	4.5962	6.0345	2.1714	1.0963	2.1762	3.4288	3.9053	4.0723	4.5723	4.7707	4.2953	6.7065	6.2151	6.5549
C3	2.4388	1.4078		1.4078	2.4388	2.8375	4.3498	5.1054	6.5973	3.4312	2.1754	1.0959	2.1754	3.4312	4.8454	4.8454	4.9982	4.9982	7.2525	6.9635	6.9635
C4	2.8076	2.4330	1.4078		1.4071	2.4520	3.8391	4.5962	6.0345	3.9053	3.4288	2.1762	1.0963	2.1714	4.5723	4.0723	4.2953	4.7707	6.7065	6.5549	6.2151
C5	2.4261	2.8076	2.4388	1.4071		1.4116	2.5425	3.3682	4.7253	3.4222	3.9039	3.4330	2.1716	1.0977	3.3958	2.6872	3.1295	3.7539	5.4655	5.2642	4.8357
C6	1.4116	2.4520	2.8375	2.4520	1.4116		1.5128	2.5304	3.8958	2.1724	3.4413	3.9334	3.4413	2.1724	2.1535	2.1535	2.7526	2.7526	4.7118	4.2188	4.2188
C7	2.5425	3.8391	4.3498	3.8391	2.5425	1.5128		1.5370	2.5502	2.7459	4.7129	5.4457	4.7129	2.7459	1.1060	1.1060	2.1650	2.1650	3.5120	2.8147	2.8147
C8	3.3682	4.5962	5.1054	4.5962	3.3682	2.5304	1.5370		1.5314	3.4423	5.4027	6.1628	5.4027	3.4423	2.1687	2.1687	1.1059	1.1059	2.1876	2.1845	2.1845
C9	4.7253	6.0345	6.5973	6.0345	4.7253	3.8958	2.5502	1.5314		4.6003	6.7927	7.6677	6.7927	4.6003	2.7773	2.7773	2.1738	2.1738	1.1030	1.1040	1.1040
H10	1.0977	2.1714	3.4312	3.9053	3.4222	2.1724	2.7459	3.4423	4.6003		2.4959	4.3368	5.0016	4.3306	2.4852	3.7242	4.0892	3.0083	5.3215	4.4793	5.2714
H11	2.1716	1.0963	2.1754	3.4288	3.9039	3.4413	4.7129	5.4027	6.7927	2.4959		2.5093	4.3382	5.0016	4.7730	5.5216	5.6643	4.9396	7.4233	6.8628	7.4051
H12	3.4330	2.1762	1.0959	2.1762	3.4330	3.9334	5.4457	6.1628	7.6677	4.3368	2.5093		2.5093	4.3368	5.9212	5.9212	6.0025	6.0025	8.2867	8.0413	8.0413
H13	3.9039	3.4288	2.1754	1.0963	2.1716	3.4413	4.7129	5.4027	6.7927	5.0016	4.3382	2.5093		2.4959	5.5216	4.7730	4.9396	5.6643	7.4233	7.4051	6.8628
H14	3.4222	3.9053	3.4312	2.1714	1.0977	2.1724	2.7459	3.4423	4.6003	4.3306	5.0016	4.3368	2.4959		3.7242	2.4852	3.0083	4.0892	5.3215	5.2714	4.4793
H15	2.6872	4.0723	4.8454	4.5723	3.3958	2.1535	1.1060	2.1687	2.7773	2.4852	4.7730	5.9212	5.5216	3.7242		1.7765	3.0781	2.5154	3.7909	2.5869	3.1401
H16	3.3958	4.5723	4.8454	4.0723	2.6872	2.1535	1.1060	2.1687	2.7773	3.7242	5.5216	5.9212	4.7730	2.4852	1.7765		2.5154	3.0781	3.7909	3.1401	2.5869
H17	3.7539	4.7707	4.9982	4.2953	3.1295	2.7526	2.1650	1.1059	2.1738	4.0892	5.6643	6.0025	4.9396	3.0083	3.0781	2.5154		1.7715	2.5199	3.0973	2.5365
H18	3.1295	4.2953	4.9982	4.7707	3.7539	2.7526	2.1650	1.1059	2.1738	3.0083	4.9396	6.0025	5.6643	4.0892	2.5154	3.0781	1.7715		2.5199	2.5365	3.0973
H19	5.4655	6.7065	7.2525	6.7065	5.4655	4.7118	3.5120	2.1876	1.1030	5.3215	7.4233	8.2867	7.4233	5.3215	3.7909	3.7909	2.5199	2.5199		1.7845	1.7845
H20	4.8357	6.2151	6.9635	6.5549	5.2642	4.2188	2.8147	2.1845	1.1040	4.4793	6.8628	8.0413	7.4051	5.2714	2.5869	3.1401	3.0973	2.5365	1.7845		1.7834
H21	5.2642	6.5549	6.9635	6.2151	4.8357	4.2188	2.8147	2.1845	1.1040	5.2714	7.4051	8.0413	6.8628	4.4793	3.1401	2.5869	2.5365	3.0973	1.7845	1.7834

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	120.080	C1	C2	H11	119.812
C1	C6	C5	118.487	C1	C6	C7	120.737
C2	C1	C6	120.896	C2	C1	H10	119.691
C2	C3	C4	119.560	C2	C3	H12	120.220
C3	C2	H11	120.108	C3	C4	C5	120.080
C3	C4	H13	120.108	C4	C3	H12	120.220
C4	C5	C6	120.896	C4	C5	H14	119.691
C5	C4	H13	119.812	C5	C6	C7	120.737
C6	C1	H10	119.412	C6	C5	H14	119.412
C6	C7	C8	112.137	C6	C7	H15	109.657
C6	C7	H16	109.657	C7	C8	C9	112.430
C7	C8	H17	108.915	C7	C8	H18	108.915
C8	C7	H15	109.194	C8	C7	H16	109.194
C8	C9	H19	111.241	C8	C9	H20	110.940
C8	C9	H21	110.940	C9	C8	H17	109.978
C9	C8	H18	109.978	H15	C7	H16	106.859
H17	C8	H18	106.436	H19	C9	H20	107.911
H19	C9	H21	107.911	H20	C9	H21	107.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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/cc-pVDZ

States and conformations

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