CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-349.169632
Energy at 298.15K	-349.181945
HF Energy	-347.885775
Nuclear repulsion energy	410.931312

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3068	15.86
2	A'	3207	3047	3.04
3	A'	3190	3031	8.71
4	A'	3161	3004	29.82
5	A'	3074	2921	45.60
6	A'	3068	2916	26.48
7	A'	3060	2908	11.59
8	A'	1651	1569	3.84
9	A'	1526	1450	8.24
10	A'	1525	1449	10.10
11	A'	1509	1434	0.75
12	A'	1498	1424	0.29
13	A'	1425	1354	2.00
14	A'	1392	1323	0.84
15	A'	1314	1249	0.92
16	A'	1239	1177	0.38
17	A'	1200	1140	0.08
18	A'	1127	1071	5.82
19	A'	1079	1025	0.26
20	A'	1049	997	2.68
21	A'	1011	961	0.36
22	A'	918	872	1.12
23	A'	894	849	0.04
24	A'	868	825	0.78
25	A'	821	780	0.03
26	A'	725	688	66.98
27	A'	604	574	9.37
28	A'	509	484	7.62
29	A'	439	417	1.57
30	A'	310	295	0.01
31	A'	270	257	0.58
32	A'	99	94	0.38
33	A"	3216	3056	28.05
34	A"	3191	3032	6.15
35	A"	3158	3001	43.48
36	A"	3129	2973	15.05
37	A"	3107	2953	1.20
38	A"	1631	1549	0.44
39	A"	1519	1444	7.10
40	A"	1480	1406	6.88
41	A"	1455	1382	0.42
42	A"	1352	1284	0.84
43	A"	1331	1264	0.19
44	A"	1262	1199	0.45
45	A"	1179	1120	0.01
46	A"	1127	1071	3.72
47	A"	1072	1018	1.77
48	A"	897	853	0.00
49	A"	885	841	0.61
50	A"	829	788	0.03
51	A"	746	709	0.78
52	A"	626	594	0.02
53	A"	387	367	0.00
54	A"	344	327	0.05
55	A"	244	232	0.00
56	A"	86	82	0.01
57	A"	39	37	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40638.2 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 38614.4 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 MP2/6-311G**

A	B	C
0.14349	0.02869	0.02566

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

Geometric Data calculated at MP2/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.732	1.207
C2	0.399	-2.131	1.210
C3	0.400	-2.836	0.000
C4	0.399	-2.131	-1.210
C5	0.399	-0.732	-1.207
C6	0.402	-0.015	0.000
C7	0.348	1.492	0.000
C8	-1.093	2.016	0.000
C9	-1.158	3.543	0.000
H10	0.403	-0.189	2.151
H11	0.404	-2.670	2.155
H12	0.403	-3.922	0.000
H13	0.404	-2.670	-2.155
H14	0.403	-0.189	-2.151
H15	0.873	1.879	0.883
H16	0.873	1.879	-0.883
H17	-1.614	1.618	-0.879
H18	-1.614	1.618	0.879
H19	-2.194	3.895	0.000
H20	-0.661	3.953	0.885
H21	-0.661	3.953	-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		1.3997	2.4259	2.7936	2.4145	1.4041	2.5309	3.3516	4.7070	1.0888	2.1573	3.4115	3.8807	3.4019	2.6735	3.3780	3.7318	3.1111	5.4398	4.8141	5.2394
C2	1.3997		1.4004	2.4207	2.7936	2.4383	3.8206	4.5706	6.0074	2.1584	1.0872	2.1617	3.4080	3.8823	4.0520	4.5489	4.7407	4.2681	6.6717	6.1848	6.5221
C3	2.4259	1.4004		1.4004	2.4259	2.8212	4.3282	5.0760	6.5664	3.4109	2.1612	1.0866	2.1612	3.4109	4.8205	4.8205	4.9660	4.9660	7.2136	6.9282	6.9282
C4	2.7936	2.4207	1.4004		1.3997	2.4383	3.8206	4.5706	6.0074	3.8823	3.4080	2.1617	1.0872	2.1584	4.5489	4.0520	4.2681	4.7407	6.6717	6.5221	6.1848
C5	2.4145	2.7936	2.4259	1.3997		1.4041	2.5309	3.3516	4.7070	3.4019	3.8807	3.4115	2.1573	1.0888	3.3780	2.6735	3.1111	3.7318	5.4398	5.2394	4.8141
C6	1.4041	2.4383	2.8212	2.4383	1.4041		1.5077	2.5216	3.8848	2.1580	3.4195	3.9078	3.4195	2.1580	2.1421	2.1421	2.7390	2.7390	4.6934	4.2021	4.2021
C7	2.5309	3.8206	4.3282	3.8206	2.5309	1.5077		1.5336	2.5447	2.7304	4.6869	5.4148	4.6869	2.7304	1.0975	1.0975	2.1537	2.1537	3.4984	2.8035	2.8035
C8	3.3516	4.5706	5.0760	4.5706	3.3516	2.5216	1.5336		1.5288	3.4242	5.3700	6.1238	5.3700	3.4242	2.1594	2.1594	1.0967	1.0967	2.1783	2.1736	2.1736
C9	4.7070	6.0074	6.5664	6.0074	4.7070	3.8848	2.5447	1.5288		4.5815	6.7588	7.6270	6.7588	4.5815	2.7696	2.7696	2.1652	2.1652	1.0942	1.0950	1.0950
H10	1.0888	2.1584	3.4109	3.8823	3.4019	2.1580	2.7304	3.4242	4.5815		2.4810	4.3090	4.9695	4.3020	2.4711	3.7016	4.0638	2.9912	5.2963	4.4598	5.2447
H11	2.1573	1.0872	2.1612	3.4080	3.8807	3.4195	4.6869	5.3700	6.7588	2.4810		2.4925	4.3097	4.9695	4.7470	5.4903	5.6266	4.9069	7.3818	6.8270	7.3647
H12	3.4115	2.1617	1.0866	2.1617	3.4115	3.9078	5.4148	6.1238	7.6270	4.3090	2.4925		2.4925	4.3090	5.8875	5.8875	5.9611	5.9611	8.2379	7.9964	7.9964
H13	3.8807	3.4080	2.1612	1.0872	2.1573	3.4195	4.6869	5.3700	6.7588	4.9695	4.3097	2.4925		2.4810	5.4903	4.7470	4.9069	5.6266	7.3818	7.3647	6.8270
H14	3.4019	3.8823	3.4109	2.1584	1.0888	2.1580	2.7304	3.4242	4.5815	4.3020	4.9695	4.3090	2.4810		3.7016	2.4711	2.9912	4.0638	5.2963	5.2447	4.4598
H15	2.6735	4.0520	4.8205	4.5489	3.3780	2.1421	1.0975	2.1594	2.7696	2.4711	4.7470	5.8875	5.4903	3.7016		1.7657	3.0589	2.5002	3.7746	2.5792	3.1271
H16	3.3780	4.5489	4.8205	4.0520	2.6735	2.1421	1.0975	2.1594	2.7696	3.7016	5.4903	5.8875	4.7470	2.4711	1.7657		2.5002	3.0589	3.7746	3.1271	2.5792
H17	3.7318	4.7407	4.9660	4.2681	3.1111	2.7390	2.1537	1.0967	2.1652	4.0638	5.6266	5.9611	4.9069	2.9912	3.0589	2.5002		1.7590	2.5096	3.0784	2.5223
H18	3.1111	4.2681	4.9660	4.7407	3.7318	2.7390	2.1537	1.0967	2.1652	2.9912	4.9069	5.9611	5.6266	4.0638	2.5002	3.0589	1.7590		2.5096	2.5223	3.0784
H19	5.4398	6.6717	7.2136	6.6717	5.4398	4.6934	3.4984	2.1783	1.0942	5.2963	7.3818	8.2379	7.3818	5.2963	3.7746	3.7746	2.5096	2.5096		1.7713	1.7713
H20	4.8141	6.1848	6.9282	6.5221	5.2394	4.2021	2.8035	2.1736	1.0950	4.4598	6.8270	7.9964	7.3647	5.2447	2.5792	3.1271	3.0784	2.5223	1.7713		1.7707
H21	5.2394	6.5221	6.9282	6.1848	4.8141	4.2021	2.8035	2.1736	1.0950	5.2447	7.3647	7.9964	6.8270	4.4598	3.1271	2.5792	2.5223	3.0784	1.7713	1.7707

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	120.075	C1	C2	H11	119.810
C1	C6	C5	118.586	C1	C6	C7	120.680
C2	C1	C6	120.833	C2	C1	H10	119.787
C2	C3	C4	119.597	C2	C3	H12	120.201
C3	C2	H11	120.115	C3	C4	C5	120.075
C3	C4	H13	120.115	C4	C3	H12	120.201
C4	C5	C6	120.833	C4	C5	H14	119.787
C5	C4	H13	119.810	C5	C6	C7	120.680
C6	C1	H10	119.379	C6	C5	H14	119.379
C6	C7	C8	112.015	C6	C7	H15	109.612
C6	C7	H16	109.612	C7	C8	C9	112.393
C7	C8	H17	108.794	C7	C8	H18	108.794
C8	C7	H15	109.188	C8	C7	H16	109.188
C8	C9	H19	111.209	C8	C9	H20	110.790
C8	C9	H21	110.790	C9	C8	H17	110.026
C9	C8	H18	110.026	H15	C7	H16	107.100
H17	C8	H18	106.627	H19	C9	H20	108.010
H19	C9	H21	108.010	H20	C9	H21	107.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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