CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-349.544544
Energy at 298.15K	-349.557269
HF Energy	-347.924963
Nuclear repulsion energy	414.285582

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3085	11.02
2	A'	3220	3057	4.01
3	A'	3197	3035	6.66
4	A'	3165	3005	25.11
5	A'	3091	2934	46.74
6	A'	3086	2930	14.16
7	A'	3074	2918	12.89
8	A'	1665	1581	4.77
9	A'	1537	1459	12.63
10	A'	1532	1454	6.52
11	A'	1515	1439	0.47
12	A'	1500	1424	0.64
13	A'	1421	1350	2.33
14	A'	1388	1317	0.97
15	A'	1316	1249	0.48
16	A'	1247	1184	0.37
17	A'	1213	1152	0.08
18	A'	1133	1076	6.65
19	A'	1083	1028	0.21
20	A'	1059	1006	3.28
21	A'	1029	977	0.17
22	A'	991	940	0.04
23	A'	948	900	0.62
24	A'	919	873	2.01
25	A'	836	793	1.42
26	A'	780	740	36.43
27	A'	722	686	31.33
28	A'	596	566	4.32
29	A'	513	487	8.07
30	A'	315	299	0.02
31	A'	280	266	0.55
32	A'	103	98	0.31
33	A"	3232	3068	22.57
34	A"	3202	3040	3.80
35	A"	3158	2998	34.43
36	A"	3127	2969	14.00
37	A"	3104	2947	0.74
38	A"	1641	1558	0.43
39	A"	1527	1449	7.20
40	A"	1492	1417	4.66
41	A"	1480	1405	2.22
42	A"	1359	1290	0.66
43	A"	1336	1268	0.23
44	A"	1261	1197	0.40
45	A"	1196	1135	0.02
46	A"	1134	1076	4.17
47	A"	1076	1021	1.50
48	A"	986	936	0.01
49	A"	885	840	0.52
50	A"	874	830	0.16
51	A"	756	717	1.11
52	A"	629	597	0.02
53	A"	417	396	0.00
54	A"	346	329	0.06
55	A"	259	246	0.01
56	A"	93	89	0.02
57	A"	46	43	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41167.3 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 39084.2 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 MP2=FULL/cc-pVTZ

A	B	C
0.14647	0.02912	0.02604

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.393	-0.725	1.195
C2	0.393	-2.112	1.200
C3	0.393	-2.811	0.000
C4	0.393	-2.112	-1.200
C5	0.393	-0.725	-1.195
C6	0.396	-0.014	0.000
C7	0.347	1.478	0.000
C8	-1.082	1.997	0.000
C9	-1.137	3.512	0.000
H10	0.395	-0.187	2.130
H11	0.396	-2.645	2.136
H12	0.396	-3.887	0.000
H13	0.396	-2.645	-2.136
H14	0.395	-0.187	-2.130
H15	0.867	1.862	0.876
H16	0.867	1.862	-0.876
H17	-1.599	1.605	-0.872
H18	-1.599	1.605	0.872
H19	-2.162	3.868	0.000
H20	-0.641	3.916	0.878
H21	-0.641	3.916	-0.878

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		1.3872	2.4040	2.7676	2.3904	1.3905	2.5067	3.3185	4.6606	1.0787	2.1381	3.3805	3.8446	3.3688	2.6494	3.3481	3.6971	3.0818	5.3899	4.7654	5.1871
C2	1.3872		1.3883	2.3993	2.7676	2.4167	3.7856	4.5277	5.9508	2.1382	1.0770	2.1423	3.3775	3.8464	4.0155	4.5089	4.6984	4.2294	6.6127	6.1248	6.4595
C3	2.4040	1.3883		1.3883	2.4040	2.7965	4.2891	5.0290	6.5053	3.3796	2.1420	1.0763	2.1420	3.3796	4.7780	4.7780	4.9218	4.9218	7.1508	6.8624	6.8624
C4	2.7676	2.3993	1.3883		1.3872	2.4167	3.7856	4.5277	5.9508	3.8464	3.3775	2.1423	1.0770	2.1382	4.5089	4.0155	4.2294	4.6984	6.6127	6.4595	6.1248
C5	2.3904	2.7676	2.4040	1.3872		1.3905	2.5067	3.3185	4.6606	3.3688	3.8446	3.3805	2.1381	1.0787	3.3481	2.6494	3.0818	3.6971	5.3899	5.1871	4.7654
C6	1.3905	2.4167	2.7965	2.4167	1.3905		1.4931	2.4957	3.8451	2.1374	3.3885	3.8728	3.3885	2.1374	2.1240	2.1240	2.7130	2.7130	4.6492	4.1586	4.1586
C7	2.5067	3.7856	4.2891	3.7856	2.5067	1.4931		1.5204	2.5181	2.7044	4.6437	5.3654	4.6437	2.7044	1.0888	1.0888	2.1366	2.1366	3.4656	2.7734	2.7734
C8	3.3185	4.5277	5.0290	4.5277	3.3185	2.4957	1.5204		1.5159	3.3899	5.3194	6.0670	5.3194	3.3899	2.1409	2.1409	1.0876	1.0876	2.1604	2.1558	2.1558
C9	4.6606	5.9508	6.5053	5.9508	4.6606	3.8451	2.5181	1.5159		4.5355	6.6950	7.5563	6.6950	4.5355	2.7398	2.7398	2.1477	2.1477	1.0854	1.0864	1.0864
H10	1.0787	2.1382	3.3796	3.8464	3.3688	2.1374	2.7044	3.3899	4.5355		2.4580	4.2694	4.9234	4.2607	2.4484	3.6692	4.0255	2.9613	5.2463	4.4136	5.1924
H11	2.1381	1.0770	2.1420	3.3775	3.8446	3.3885	4.6437	5.3194	6.6950	2.4580		2.4704	4.2711	4.9234	4.7035	5.4415	5.5757	4.8617	7.3161	6.7608	7.2943
H12	3.3805	2.1423	1.0763	2.1423	3.3805	3.8728	5.3654	6.0670	7.5563	4.2694	2.4704		2.4704	4.2694	5.8347	5.8347	5.9076	5.9076	8.1660	7.9207	7.9207
H13	3.8446	3.3775	2.1420	1.0770	2.1381	3.3885	4.6437	5.3194	6.6950	4.9234	4.2711	2.4704		2.4580	5.4415	4.7035	4.8617	5.5757	7.3161	7.2943	6.7608
H14	3.3688	3.8464	3.3796	2.1382	1.0787	2.1374	2.7044	3.3899	4.5355	4.2607	4.9234	4.2694	2.4580		3.6692	2.4484	2.9613	4.0255	5.2463	5.1924	4.4136
H15	2.6494	4.0155	4.7780	4.5089	3.3481	2.1240	1.0888	2.1409	2.7398	2.4484	4.7035	5.8347	5.4415	3.6692		1.7528	3.0340	2.4792	3.7374	2.5481	3.0936
H16	3.3481	4.5089	4.7780	4.0155	2.6494	2.1240	1.0888	2.1409	2.7398	3.6692	5.4415	5.8347	4.7035	2.4484	1.7528		2.4792	3.0340	3.7374	3.0936	2.5481
H17	3.6971	4.6984	4.9218	4.2294	3.0818	2.7130	2.1366	1.0876	2.1477	4.0255	5.5757	5.9076	4.8617	2.9613	3.0340	2.4792		1.7450	2.4901	3.0537	2.5022
H18	3.0818	4.2294	4.9218	4.6984	3.6971	2.7130	2.1366	1.0876	2.1477	2.9613	4.8617	5.9076	5.5757	4.0255	2.4792	3.0340	1.7450		2.4901	2.5022	3.0537
H19	5.3899	6.6127	7.1508	6.6127	5.3899	4.6492	3.4656	2.1604	1.0854	5.2463	7.3161	8.1660	7.3161	5.2463	3.7374	3.7374	2.4901	2.4901		1.7574	1.7574
H20	4.7654	6.1248	6.8624	6.4595	5.1871	4.1586	2.7734	2.1558	1.0864	4.4136	6.7608	7.9207	7.2943	5.1924	2.5481	3.0936	3.0537	2.5022	1.7574		1.7558
H21	5.1871	6.4595	6.8624	6.1248	4.7654	4.1586	2.7734	2.1558	1.0864	5.1924	7.2943	7.9207	6.7608	4.4136	3.0936	2.5481	2.5022	3.0537	1.7574	1.7558

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	120.031	C1	C2	H11	119.846
C1	C6	C5	118.529	C1	C6	C7	120.713
C2	C1	C6	120.919	C2	C1	H10	119.716
C2	C3	C4	119.570	C2	C3	H12	120.215
C3	C2	H11	120.123	C3	C4	C5	120.031
C3	C4	H13	120.123	C4	C3	H12	120.215
C4	C5	C6	120.919	C4	C5	H14	119.716
C5	C4	H13	119.846	C5	C6	C7	120.713
C6	C1	H10	119.365	C6	C5	H14	119.365
C6	C7	C8	111.821	C6	C7	H15	109.702
C6	C7	H16	109.702	C7	C8	C9	112.064
C7	C8	H17	108.889	C7	C8	H18	108.889
C8	C7	H15	109.152	C8	C7	H16	109.152
C8	C9	H19	111.229	C8	C9	H20	110.796
C8	C9	H21	110.796	C9	C8	H17	110.078
C9	C8	H18	110.078	H15	C7	H16	107.198
H17	C8	H18	106.684	H19	C9	H20	108.036
H19	C9	H21	108.036	H20	C9	H21	107.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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