CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-349.123467
Energy at 298.15K	-349.135833
HF Energy	-347.836345
Nuclear repulsion energy	411.685289

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3075	16.73
2	A'	3252	3054	2.56
3	A'	3234	3037	9.93
4	A'	3211	3016	30.37
5	A'	3113	2924	54.31
6	A'	3112	2923	21.20
7	A'	3098	2910	15.60
8	A'	1675	1573	4.69
9	A'	1550	1456	10.12
10	A'	1550	1456	6.81
11	A'	1536	1443	0.57
12	A'	1526	1434	0.50
13	A'	1454	1366	2.20
14	A'	1412	1327	0.78
15	A'	1335	1254	0.86
16	A'	1253	1177	0.41
17	A'	1223	1148	0.09
18	A'	1140	1070	6.07
19	A'	1088	1022	0.47
20	A'	1063	998	3.56
21	A'	1022	960	0.15
22	A'	927	871	0.90
23	A'	909	854	0.16
24	A'	875	822	0.66
25	A'	829	778	0.17
26	A'	733	688	85.30
27	A'	607	570	8.86
28	A'	503	472	8.58
29	A'	455	428	2.46
30	A'	313	294	0.02
31	A'	269	253	0.73
32	A'	97	91	0.45
33	A"	3261	3063	29.32
34	A"	3235	3038	8.02
35	A"	3207	3012	41.29
36	A"	3172	2979	19.08
37	A"	3150	2959	1.81
38	A"	1653	1552	0.30
39	A"	1546	1452	7.73
40	A"	1504	1413	4.71
41	A"	1474	1384	0.39
42	A"	1375	1291	0.69
43	A"	1343	1261	0.57
44	A"	1278	1200	0.52
45	A"	1203	1130	0.01
46	A"	1146	1076	3.78
47	A"	1086	1020	2.38
48	A"	914	858	0.01
49	A"	896	842	0.57
50	A"	841	790	0.03
51	A"	755	709	0.62
52	A"	633	595	0.01
53	A"	391	367	0.00
54	A"	348	326	0.05
55	A"	251	236	0.01
56	A"	88	82	0.02
57	A"	38	36	0.03

Unscaled Zero Point Vibrational Energy (zpe) 41210.3 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 38704.7 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/6-31+G**

A	B	C
0.14426	0.02875	0.02572

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.401	-0.730	1.205
C2	0.401	-2.128	1.209
C3	0.401	-2.831	0.000
C4	0.401	-2.128	-1.209
C5	0.401	-0.730	-1.205
C6	0.400	-0.014	0.000
C7	0.343	1.489	0.000
C8	-1.094	2.013	0.000
C9	-1.156	3.536	0.000
H10	0.405	-0.190	2.146
H11	0.406	-2.664	2.150
H12	0.406	-3.914	0.000
H13	0.406	-2.664	-2.150
H14	0.405	-0.190	-2.146
H15	0.866	1.873	0.879
H16	0.866	1.873	-0.879
H17	-1.614	1.620	-0.876
H18	-1.614	1.620	0.876
H19	-2.188	3.887	0.000
H20	-0.662	3.944	0.881
H21	-0.662	3.944	-0.881

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		1.3976	2.4222	2.7893	2.4105	1.4020	2.5259	3.3489	4.6983	1.0848	2.1521	3.4041	3.8723	3.3947	2.6645	3.3674	3.7302	3.1130	5.4288	4.8047	5.2282
C2	1.3976		1.3984	2.4172	2.7893	2.4350	3.8137	4.5657	5.9966	2.1523	1.0831	2.1565	3.4008	3.8741	4.0412	4.5369	4.7381	4.2679	6.6588	6.1731	6.5090
C3	2.4222	1.3984		1.3984	2.4222	2.8174	4.3205	5.0702	6.5546	3.4030	2.1562	1.0826	2.1562	3.4030	4.8083	4.8083	4.9638	4.9638	7.1998	6.9148	6.9148
C4	2.7893	2.4172	1.3984		1.3976	2.4350	3.8137	4.5657	5.9966	3.8741	3.4008	2.1565	1.0831	2.1523	4.5369	4.0412	4.2679	4.7381	6.6588	6.5090	6.1731
C5	2.4105	2.7893	2.4222	1.3976		1.4020	2.5259	3.3489	4.6983	3.3947	3.8723	3.4041	2.1521	1.0848	3.3674	2.6645	3.1130	3.7302	5.4288	5.2282	4.8047
C6	1.4020	2.4350	2.8174	2.4350	1.4020		1.5038	2.5185	3.8758	2.1535	3.4124	3.8999	3.4124	2.1535	2.1334	2.1334	2.7375	2.7375	4.6812	4.1919	4.1919
C7	2.5259	3.8137	4.3205	3.8137	2.5259	1.5038		1.5295	2.5370	2.7259	4.6766	5.4030	4.6766	2.7259	1.0933	1.0933	2.1482	2.1482	3.4862	2.7955	2.7955
C8	3.3489	4.5657	5.0702	4.5657	3.3489	2.5185	1.5295		1.5234	3.4222	5.3619	6.1140	5.3619	3.4222	2.1532	2.1532	1.0924	1.0924	2.1694	2.1661	2.1661
C9	4.6983	5.9966	6.5546	5.9966	4.6983	3.8758	2.5370	1.5234		4.5747	6.7452	7.6114	6.7452	4.5747	2.7621	2.7621	2.1560	2.1560	1.0894	1.0902	1.0902
H10	1.0848	2.1523	3.4030	3.8741	3.3947	2.1535	2.7259	3.4222	4.5747		2.4735	4.2976	4.9572	4.2925	2.4649	3.6913	4.0607	2.9947	5.2873	4.4537	5.2346
H11	2.1521	1.0831	2.1562	3.4008	3.8723	3.4124	4.6766	5.3619	6.7452	2.4735		2.4866	4.2993	4.9572	4.7339	5.4747	5.6202	4.9044	7.3665	6.8132	7.3483
H12	3.4041	2.1565	1.0826	2.1565	3.4041	3.8999	5.4030	6.1140	7.6114	4.2976	2.4866		2.4866	4.2976	5.8714	5.8714	5.9553	5.9553	8.2206	7.9791	7.9791
H13	3.8723	3.4008	2.1562	1.0831	2.1521	3.4124	4.6766	5.3619	6.7452	4.9572	4.2993	2.4866		2.4735	5.4747	4.7339	4.9044	5.6202	7.3665	7.3483	6.8132
H14	3.3947	3.8741	3.4030	2.1523	1.0848	2.1535	2.7259	3.4222	4.5747	4.2925	4.9572	4.2976	2.4735		3.6913	2.4649	2.9947	4.0607	5.2873	5.2346	4.4537
H15	2.6645	4.0412	4.8083	4.5369	3.3674	2.1334	1.0933	2.1532	2.7621	2.4649	4.7339	5.8714	5.4747	3.6913		1.7589	3.0497	2.4938	3.7625	2.5740	3.1186
H16	3.3674	4.5369	4.8083	4.0412	2.6645	2.1334	1.0933	2.1532	2.7621	3.6913	5.4747	5.8714	4.7339	2.4649	1.7589		2.4938	3.0497	3.7625	3.1186	2.5740
H17	3.7302	4.7381	4.9638	4.2679	3.1130	2.7375	2.1482	1.0924	2.1560	4.0607	5.6202	5.9553	4.9044	2.9947	3.0497	2.4938		1.7521	2.4976	3.0660	2.5124
H18	3.1130	4.2679	4.9638	4.7381	3.7302	2.7375	2.1482	1.0924	2.1560	2.9947	4.9044	5.9553	5.6202	4.0607	2.4938	3.0497	1.7521		2.4976	2.5124	3.0660
H19	5.4288	6.6588	7.1998	6.6588	5.4288	4.6812	3.4862	2.1694	1.0894	5.2873	7.3665	8.2206	7.3665	5.2873	3.7625	3.7625	2.4976	2.4976		1.7630	1.7630
H20	4.8047	6.1731	6.9148	6.5090	5.2282	4.1919	2.7955	2.1661	1.0902	4.4537	6.8132	7.9791	7.3483	5.2346	2.5740	3.1186	3.0660	2.5124	1.7630		1.7626
H21	5.2282	6.5090	6.9148	6.1731	4.8047	4.1919	2.7955	2.1661	1.0902	5.2346	7.3483	7.9791	6.8132	4.4537	3.1186	2.5740	2.5124	3.0660	1.7630	1.7626

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	120.062	C1	C2	H11	119.813
C1	C6	C5	118.552	C1	C6	C7	120.700
C2	C1	C6	120.863	C2	C1	H10	119.696
C2	C3	C4	119.598	C2	C3	H12	120.201
C3	C2	H11	120.124	C3	C4	C5	120.062
C3	C4	H13	120.124	C4	C3	H12	120.201
C4	C5	C6	120.863	C4	C5	H14	119.696
C5	C4	H13	119.813	C5	C6	C7	120.700
C6	C1	H10	119.441	C6	C5	H14	119.441
C6	C7	C8	112.252	C6	C7	H15	109.442
C6	C7	H16	109.442	C7	C8	C9	112.409
C7	C8	H17	108.892	C7	C8	H18	108.892
C8	C7	H15	109.235	C8	C7	H16	109.235
C8	C9	H19	111.174	C8	C9	H20	110.858
C8	C9	H21	110.858	C9	C8	H17	109.924
C9	C8	H18	109.924	H15	C7	H16	107.099
H17	C8	H18	106.624	H19	C9	H20	107.968
H19	C9	H21	107.968	H20	C9	H21	107.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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