CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-56.935684
Energy at 298.15K	-56.947972
HF Energy	-56.221513
Nuclear repulsion energy	210.253225

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3083	32.66
2	A'	3158	3052	26.47
3	A'	3133	3027	4.86
4	A'	3126	3021	66.84
5	A'	3036	2934	58.15
6	A'	3029	2927	37.92
7	A'	3021	2919	53.63
8	A'	1615	1560	4.84
9	A'	1531	1479	9.11
10	A'	1517	1466	0.77
11	A'	1513	1462	0.70
12	A'	1499	1449	11.57
13	A'	1449	1400	3.62
14	A'	1411	1363	1.11
15	A'	1342	1297	0.50
16	A'	1234	1193	0.02
17	A'	1206	1166	0.09
18	A'	1129	1091	8.11
19	A'	1059	1024	0.37
20	A'	1030	995	4.87
21	A'	998	964	0.13
22	A'	902	871	0.89
23	A'	876	847	0.02
24	A'	874	845	2.61
25	A'	802	775	1.11
26	A'	734	710	109.35
27	A'	648	626	16.89
28	A'	577	558	2.85
29	A'	490	473	10.95
30	A'	304	294	0.01
31	A'	269	260	0.86
32	A'	102	98	0.56
33	A"	3169	3062	77.67
34	A"	3139	3033	3.77
35	A"	3127	3021	109.64
36	A"	3104	2999	17.58
37	A"	3084	2980	0.79
38	A"	1594	1540	0.46
39	A"	1529	1478	7.88
40	A"	1457	1408	6.68
41	A"	1395	1348	0.23
42	A"	1359	1313	0.41
43	A"	1337	1292	0.23
44	A"	1273	1230	0.12
45	A"	1186	1146	0.04
46	A"	1135	1097	4.33
47	A"	1063	1027	3.59
48	A"	904	873	0.45
49	A"	897	867	0.59
50	A"	833	805	0.02
51	A"	741	716	1.96
52	A"	618	597	0.07
53	A"	399	385	0.00
54	A"	337	326	0.06
55	A"	216	209	0.01
56	A"	87	84	0.00
57	A"	27	26	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40405.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 39044.0 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/CEP-31G

A	B	C
0.13657	0.02715	0.02425

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.753	1.241
C2	0.399	-2.190	1.243
C3	0.400	-2.914	0.000
C4	0.399	-2.190	-1.243
C5	0.399	-0.753	-1.241
C6	0.397	-0.019	0.000
C7	0.356	1.519	0.000
C8	-1.106	2.083	0.000
C9	-1.152	3.646	0.000
H10	0.404	-0.207	2.193
H11	0.404	-2.734	2.196
H12	0.403	-4.011	0.000
H13	0.404	-2.734	-2.196
H14	0.404	-0.207	-2.193
H15	0.894	1.907	0.890
H16	0.894	1.907	-0.890
H17	-1.641	1.688	-0.889
H18	-1.641	1.688	0.889
H19	-2.194	4.020	0.000
H20	-0.644	4.058	0.895
H21	-0.644	4.058	-0.895

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		1.4371	2.4922	2.8703	2.4823	1.4423	2.5895	3.4428	4.8270	1.0976	2.1990	3.4863	3.9673	3.4777	2.7283	3.4445	3.8289	3.2011	5.5727	4.9353	5.3666
C2	1.4371		1.4389	2.4870	2.8703	2.5026	3.9125	4.6986	6.1657	2.1987	1.0970	2.2048	3.4825	3.9679	4.1421	4.6461	4.8737	4.3967	6.8444	6.3445	6.6862
C3	2.4922	1.4389		1.4389	2.4922	2.8958	4.4337	5.2196	6.7414	3.4841	2.2037	1.0967	2.2037	3.4841	4.9277	4.9277	5.1125	5.1125	7.4040	7.1068	7.1068
C4	2.8703	2.4870	1.4389		1.4371	2.5026	3.9125	4.6986	6.1657	3.9679	3.4825	2.2048	1.0970	2.1987	4.6461	4.1421	4.3967	4.8737	6.8444	6.6862	6.3445
C5	2.4823	2.8703	2.4922	1.4371		1.4423	2.5895	3.4428	4.8270	3.4777	3.9673	3.4863	2.1990	1.0976	3.4445	2.7283	3.2011	3.8289	5.5727	5.3666	4.9353
C6	1.4423	2.5026	2.8958	2.5026	1.4423		1.5382	2.5842	3.9786	2.2016	3.4924	3.9925	3.4924	2.2016	2.1787	2.1787	2.8032	2.8032	4.7989	4.3017	4.3017
C7	2.5895	3.9125	4.4337	3.9125	2.5895	1.5382		1.5674	2.6074	2.7918	4.7868	5.5303	4.7868	2.7918	1.1099	1.1099	2.1927	2.1927	3.5725	2.8720	2.8720
C8	3.4428	4.6986	5.2196	4.6986	3.4428	2.5842	1.5674		1.5633	3.5127	5.5054	6.2784	5.5054	3.5127	2.1959	2.1959	1.1102	1.1102	2.2218	2.2168	2.2168
C9	4.8270	6.1657	6.7414	6.1657	4.8270	3.9786	2.6074	1.5633		4.6990	6.9244	7.8133	6.9244	4.6990	2.8286	2.8286	2.2052	2.2052	1.1077	1.1085	1.1085
H10	1.0976	2.1987	3.4841	3.9679	3.4777	2.2016	2.7918	3.5127	4.6990		2.5265	4.3908	5.0649	4.3869	2.5315	3.7710	4.1564	3.0784	5.4255	4.5802	5.3695
H11	2.1990	1.0970	2.2037	3.4825	3.9673	3.4924	4.7868	5.5054	6.9244	2.5265		2.5406	4.3926	5.0649	4.8460	5.5952	5.7666	5.0443	7.5627	6.9945	7.5356
H12	3.4863	2.2048	1.0967	2.2048	3.4863	3.9925	5.5303	6.2784	7.8133	4.3908	2.5406		2.5406	4.3908	6.0047	6.0047	6.1195	6.1195	8.4409	8.1859	8.1859
H13	3.9673	3.4825	2.2037	1.0970	2.1990	3.4924	4.7868	5.5054	6.9244	5.0649	4.3926	2.5406		2.5265	5.5952	4.8460	5.0443	5.7666	7.5627	7.5356	6.9945
H14	3.4777	3.9679	3.4841	2.1987	1.0976	2.2016	2.7918	3.5127	4.6990	4.3869	5.0649	4.3908	2.5265		3.7710	2.5315	3.0784	4.1564	5.4255	5.3695	4.5802
H15	2.7283	4.1421	4.9277	4.6461	3.4445	2.1787	1.1099	2.1959	2.8286	2.5315	4.8460	6.0047	5.5952	3.7710		1.7809	3.1045	2.5440	3.8464	2.6441	3.1905
H16	3.4445	4.6461	4.9277	4.1421	2.7283	2.1787	1.1099	2.1959	2.8286	3.7710	5.5952	6.0047	4.8460	2.5315	1.7809		2.5440	3.1045	3.8464	3.1905	2.6441
H17	3.8289	4.8737	5.1125	4.3967	3.2011	2.8032	2.1927	1.1102	2.2052	4.1564	5.7666	6.1195	5.0443	3.0784	3.1045	2.5440		1.7778	2.5565	3.1294	2.5712
H18	3.2011	4.3967	5.1125	4.8737	3.8289	2.8032	2.1927	1.1102	2.2052	3.0784	5.0443	6.1195	5.7666	4.1564	2.5440	3.1045	1.7778		2.5565	2.5712	3.1294
H19	5.5727	6.8444	7.4040	6.8444	5.5727	4.7989	3.5725	2.2218	1.1077	5.4255	7.5627	8.4409	7.5627	5.4255	3.8464	3.8464	2.5565	2.5565		1.7906	1.7906
H20	4.9353	6.3445	7.1068	6.6862	5.3666	4.3017	2.8720	2.2168	1.1085	4.5802	6.9945	8.1859	7.5356	5.3695	2.6441	3.1905	3.1294	2.5712	1.7906		1.7900
H21	5.3666	6.6862	7.1068	6.3445	4.9353	4.3017	2.8720	2.2168	1.1085	5.3695	7.5356	8.1859	6.9945	4.5802	3.1905	2.6441	2.5712	3.1294	1.7906	1.7900

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	120.120	C1	C2	H11	119.797
C1	C6	C5	118.758	C1	C6	C7	120.611
C2	C1	C6	120.713	C2	C1	H10	119.727
C2	C3	C4	119.577	C2	C3	H12	120.211
C3	C2	H11	120.083	C3	C4	C5	120.120
C3	C4	H13	120.083	C4	C3	H12	120.211
C4	C5	C6	120.713	C4	C5	H14	119.727
C5	C4	H13	119.797	C5	C6	C7	120.611
C6	C1	H10	119.560	C6	C5	H14	119.560
C6	C7	C8	112.628	C6	C7	H15	109.663
C6	C7	H16	109.663	C7	C8	C9	112.784
C7	C8	H17	108.749	C7	C8	H18	108.749
C8	C7	H15	109.010	C8	C7	H16	109.010
C8	C9	H19	111.433	C8	C9	H20	110.985
C8	C9	H21	110.985	C9	C8	H17	109.979
C9	C8	H18	109.979	H15	C7	H16	106.687
H17	C8	H18	106.385	H19	C9	H20	107.795
H19	C9	H21	107.795	H20	C9	H21	107.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

using model chemistry: MP2/CEP-31G

States and conformations

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