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	-349.081175
Energy at 298.15K	-349.093452
HF Energy	-347.866915
Nuclear repulsion energy	410.896705

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'	3226	3066	18.31
2	A'	3204	3045	3.08
3	A'	3187	3028	9.55
4	A'	3162	3005	30.77
5	A'	3078	2925	44.11
6	A'	3071	2919	29.11
7	A'	3064	2911	11.53
8	A'	1656	1574	3.99
9	A'	1546	1469	11.58
10	A'	1533	1457	14.83
11	A'	1531	1455	0.04
12	A'	1523	1447	0.65
13	A'	1445	1374	4.36
14	A'	1400	1331	0.55
15	A'	1324	1258	0.18
16	A'	1243	1181	0.01
17	A'	1212	1152	0.08
18	A'	1131	1074	8.59
19	A'	1081	1027	0.29
20	A'	1053	1001	3.42
21	A'	1014	964	0.34
22	A'	920	875	1.83
23	A'	862	819	0.06
24	A'	845	803	0.62
25	A'	822	781	0.01
26	A'	719	684	78.85
27	A'	606	576	10.83
28	A'	508	483	8.96
29	A'	440	418	1.69
30	A'	313	297	0.01
31	A'	273	260	0.65
32	A'	99	94	0.45
33	A"	3213	3053	31.61
34	A"	3188	3030	7.42
35	A"	3161	3003	45.22
36	A"	3132	2976	13.85
37	A"	3110	2956	1.81
38	A"	1635	1553	0.72
39	A"	1539	1462	9.53
40	A"	1488	1414	8.54
41	A"	1458	1385	0.40
42	A"	1364	1296	0.74
43	A"	1342	1275	0.09
44	A"	1274	1211	0.48
45	A"	1192	1133	0.02
46	A"	1138	1081	4.18
47	A"	1081	1027	2.17
48	A"	889	845	0.70
49	A"	855	813	0.02
50	A"	814	774	0.05
51	A"	740	703	1.61
52	A"	629	597	0.04
53	A"	390	370	0.00
54	A"	348	331	0.09
55	A"	245	233	0.00
56	A"	86	82	0.01
57	A"	39	37	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40718.2 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 38694.5 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
0.14363	0.02867	0.02565

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	0.401	-0.730	1.206
C2	0.401	-2.128	1.209
C3	0.402	-2.832	0.000
C4	0.401	-2.128	-1.209
C5	0.401	-0.730	-1.206
C6	0.406	-0.012	0.000
C7	0.347	1.492	0.000
C8	-1.096	2.010	0.000
C9	-1.164	3.535	0.000
H10	0.406	-0.188	2.151
H11	0.406	-2.667	2.154
H12	0.405	-3.919	0.000
H13	0.406	-2.667	-2.154
H14	0.406	-0.188	-2.151
H15	0.872	1.882	0.881
H16	0.872	1.882	-0.881
H17	-1.615	1.610	-0.878
H18	-1.615	1.610	0.878
H19	-2.200	3.885	0.000
H20	-0.671	3.950	0.884
H21	-0.671	3.950	-0.884

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		1.3985	2.4238	2.7909	2.4120	1.4034	2.5287	3.3471	4.7007	1.0891	2.1566	3.4098	3.8783	3.4002	2.6733	3.3758	3.7261	3.1062	5.4330	4.8116	5.2358
C2	1.3985		1.3992	2.4185	2.7909	2.4373	3.8174	4.5640	5.9991	2.1569	1.0874	2.1609	3.4060	3.8800	4.0508	4.5464	4.7325	4.2603	6.6625	6.1804	6.5171
C3	2.4238	1.3992		1.3992	2.4238	2.8201	4.3247	5.0687	6.5572	3.4086	2.1602	1.0869	2.1602	3.4086	4.8185	4.8185	4.9569	4.9569	7.2035	6.9229	6.9229
C4	2.7909	2.4185	1.3992		1.3985	2.4373	3.8174	4.5640	5.9991	3.8800	3.4060	2.1609	1.0874	2.1569	4.5464	4.0508	4.2603	4.7325	6.6625	6.5171	6.1804
C5	2.4120	2.7909	2.4238	1.3985		1.4034	2.5287	3.3471	4.7007	3.4002	3.8783	3.4098	2.1566	1.0891	3.3758	2.6733	3.1062	3.7261	5.4330	5.2358	4.8116
C6	1.4034	2.4373	2.8201	2.4373	1.4034		1.5054	2.5192	3.8795	2.1578	3.4187	3.9071	3.4187	2.1578	2.1399	2.1399	2.7366	2.7366	4.6883	4.1997	4.1997
C7	2.5287	3.8174	4.3247	3.8174	2.5287	1.5054		1.5328	2.5412	2.7296	4.6841	5.4116	4.6841	2.7296	1.0970	1.0970	2.1530	2.1530	3.4945	2.8028	2.8028
C8	3.3471	4.5640	5.0687	4.5640	3.3471	2.5192	1.5328		1.5266	3.4221	5.3637	6.1164	5.3637	3.4221	2.1598	2.1598	1.0961	1.0961	2.1758	2.1734	2.1734
C9	4.7007	5.9991	6.5572	5.9991	4.7007	3.8795	2.5412	1.5266		4.5772	6.7506	7.6178	6.7506	4.5772	2.7671	2.7671	2.1638	2.1638	1.0930	1.0939	1.0939
H10	1.0891	2.1569	3.4086	3.8800	3.4002	2.1578	2.7296	3.4221	4.5772		2.4792	4.3068	4.9674	4.3013	2.4722	3.7000	4.0607	2.9893	5.2917	4.4590	5.2426
H11	2.1566	1.0874	2.1602	3.4060	3.8783	3.4187	4.6841	5.3637	6.7506	2.4792		2.4914	4.3077	4.9674	4.7463	5.4879	5.6185	4.8992	7.3727	6.8230	7.3597
H12	3.4098	2.1609	1.0869	2.1609	3.4098	3.9071	5.4116	6.1164	7.6178	4.3068	2.4914		2.4914	4.3068	5.8858	5.8858	5.9517	5.9517	8.2276	7.9911	7.9911
H13	3.8783	3.4060	2.1602	1.0874	2.1566	3.4187	4.6841	5.3637	6.7506	4.9674	4.3077	2.4914		2.4792	5.4879	4.7463	4.8992	5.6185	7.3727	7.3597	6.8230
H14	3.4002	3.8800	3.4086	2.1569	1.0891	2.1578	2.7296	3.4221	4.5772	4.3013	4.9674	4.3068	2.4792		3.7000	2.4722	2.9893	4.0607	5.2917	5.2426	4.4590
H15	2.6733	4.0508	4.8185	4.5464	3.3758	2.1399	1.0970	2.1598	2.7671	2.4722	4.7463	5.8858	5.4879	3.7000		1.7618	3.0586	2.5023	3.7717	2.5800	3.1257
H16	3.3758	4.5464	4.8185	4.0508	2.6733	2.1399	1.0970	2.1598	2.7671	3.7000	5.4879	5.8858	4.7463	2.4722	1.7618		2.5023	3.0586	3.7717	3.1257	2.5800
H17	3.7261	4.7325	4.9569	4.2603	3.1062	2.7366	2.1530	1.0961	2.1638	4.0607	5.6185	5.9517	4.8992	2.9893	3.0586	2.5023		1.7561	2.5080	3.0778	2.5237
H18	3.1062	4.2603	4.9569	4.7325	3.7261	2.7366	2.1530	1.0961	2.1638	2.9893	4.8992	5.9517	5.6185	4.0607	2.5023	3.0586	1.7561		2.5080	2.5237	3.0778
H19	5.4330	6.6625	7.2035	6.6625	5.4330	4.6883	3.4945	2.1758	1.0930	5.2917	7.3727	8.2276	7.3727	5.2917	3.7717	3.7717	2.5080	2.5080		1.7675	1.7675
H20	4.8116	6.1804	6.9229	6.5171	5.2358	4.1997	2.8028	2.1734	1.0939	4.4590	6.8230	7.9911	7.3597	5.2426	2.5800	3.1257	3.0778	2.5237	1.7675		1.7673
H21	5.2358	6.5171	6.9229	6.1804	4.8116	4.1997	2.8028	2.1734	1.0939	5.2426	7.3597	7.9911	6.8230	4.4590	3.1257	2.5800	2.5237	3.0778	1.7675	1.7673

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	120.073	C1	C2	H11	119.824
C1	C6	C5	118.486	C1	C6	C7	120.720
C2	C1	C6	120.888	C2	C1	H10	119.716
C2	C3	C4	119.590	C2	C3	H12	120.205
C3	C2	H11	120.102	C3	C4	C5	120.073
C3	C4	H13	120.102	C4	C3	H12	120.205
C4	C5	C6	120.888	C4	C5	H14	119.716
C5	C4	H13	119.824	C5	C6	C7	120.720
C6	C1	H10	119.395	C6	C5	H14	119.395
C6	C7	C8	112.021	C6	C7	H15	109.623
C6	C7	H16	109.623	C7	C8	C9	112.326
C7	C8	H17	108.828	C7	C8	H18	108.828
C8	C7	H15	109.301	C8	C7	H16	109.301
C8	C9	H19	111.241	C8	C9	H20	110.998
C8	C9	H21	110.998	C9	C8	H17	110.104
C9	C8	H18	110.104	H15	C7	H16	106.833
H17	C8	H18	106.466	H19	C9	H20	107.842
H19	C9	H21	107.842	H20	C9	H21	107.767

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)