CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-349.477168
Energy at 298.15K	-349.467453
HF Energy	-347.803938
Nuclear repulsion energy	412.015475

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3371	25.34
2	A'	3346	3346	12.48
3	A'	3330	3330	11.00
4	A'	3252	3252	57.16
5	A'	3191	3191	69.60
6	A'	3188	3188	17.66
7	A'	3179	3179	27.12
8	A'	1808	1808	7.17
9	A'	1662	1662	15.04
10	A'	1646	1646	3.72
11	A'	1632	1632	0.00
12	A'	1624	1624	0.43
13	A'	1553	1553	0.49
14	A'	1525	1525	0.64
15	A'	1430	1430	4.75
16	A'	1316	1316	0.23
17	A'	1293	1293	0.20
18	A'	1204	1204	4.79
19	A'	1128	1128	2.19
20	A'	1109	1109	0.24
21	A'	1104	1104	0.06
22	A'	1085	1085	0.10
23	A'	1023	1023	1.07
24	A'	962	962	0.56
25	A'	884	884	3.96
26	A'	829	829	38.55
27	A'	776	776	24.35
28	A'	640	640	4.25
29	A'	548	548	6.69
30	A'	331	331	0.05
31	A'	303	303	0.68
32	A'	112	112	0.26
33	A"	3357	3357	55.90
34	A"	3332	3332	5.65
35	A"	3253	3253	98.69
36	A"	3230	3230	4.91
37	A"	3210	3210	0.28
38	A"	1781	1781	1.95
39	A"	1634	1634	4.38
40	A"	1610	1610	9.14
41	A"	1474	1474	0.44
42	A"	1437	1437	0.28
43	A"	1374	1374	0.28
44	A"	1326	1326	0.03
45	A"	1239	1239	0.26
46	A"	1178	1178	3.72
47	A"	1148	1148	0.14
48	A"	1081	1081	0.01
49	A"	950	950	0.05
50	A"	941	941	0.36
51	A"	794	794	0.76
52	A"	678	678	0.02
53	A"	453	453	0.00
54	A"	369	369	0.10
55	A"	259	259	0.00
56	A"	93	93	0.01
57	A"	44	44	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43315.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 43315.1 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 CBS-Q

A	B	C
0.14331	0.02853	0.02552

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.386	-0.751	1.195
C2	0.386	-2.138	1.198
C3	0.385	-2.838	0.000
C4	0.386	-2.138	-1.198
C5	0.386	-0.751	-1.195
C6	0.384	-0.036	0.000
C7	0.348	1.479	0.000
C8	-1.080	2.049	0.000
C9	-1.105	3.579	0.000
H10	0.391	-0.218	2.133
H11	0.390	-2.672	2.135
H12	0.388	-3.916	0.000
H13	0.390	-2.672	-2.135
H14	0.391	-0.218	-2.133
H15	0.882	1.855	0.872
H16	0.882	1.855	-0.872
H17	-1.615	1.672	-0.871
H18	-1.615	1.672	0.871
H19	-2.126	3.955	0.000
H20	-0.603	3.982	0.879
H21	-0.603	3.982	-0.879

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	2.4048	2.7656	2.3896	1.3923	2.5302	3.3785	4.7326	1.0796	2.1386	3.3833	3.8442	3.3706	2.6726	3.3631	3.7606	3.1588	5.4668	4.8456	5.2612
C2	1.3872		1.3872	2.3955	2.7656	2.4193	3.8106	4.5950	6.0285	2.1365	1.0786	2.1438	3.3753	3.8452	4.0373	4.5253	4.7752	4.3160	6.6989	6.2078	6.5383
C3	2.4048	1.3872		1.3872	2.4048	2.8018	4.3172	5.1017	6.5877	3.3791	2.1416	1.0783	2.1416	3.3791	4.7993	4.7993	5.0101	5.0101	7.2426	6.9471	6.9471
C4	2.7656	2.3955	1.3872		1.3872	2.4193	3.8106	4.5950	6.0285	3.8452	3.3753	2.1438	1.0786	2.1365	4.5253	4.0373	4.3160	4.7752	6.6989	6.5383	6.2078
C5	2.3896	2.7656	2.4048	1.3872		1.3923	2.5302	3.3785	4.7326	3.3706	3.8442	3.3833	2.1386	1.0796	3.3631	2.6726	3.1588	3.7606	5.4668	5.2612	4.8456
C6	1.3923	2.4193	2.8018	2.4193	1.3923		1.5157	2.5476	3.9098	2.1410	3.3919	3.8801	3.3919	2.1410	2.1415	2.1415	2.7700	2.7700	4.7152	4.2301	4.2301
C7	2.5302	3.8106	4.3172	3.8106	2.5302	1.5157		1.5375	2.5538	2.7260	4.6679	5.3954	4.6679	2.7260	1.0896	1.0896	2.1563	2.1563	3.5008	2.8185	2.8185
C8	3.3785	4.5950	5.1017	4.5950	3.3785	2.5476	1.5375		1.5302	3.4426	5.3855	6.1431	5.3855	3.4426	2.1557	2.1557	1.0896	1.0896	2.1748	2.1763	2.1763
C9	4.7326	6.0285	6.5877	6.0285	4.7326	3.9098	2.5538	1.5302		4.6046	6.7724	7.6425	6.7724	4.6046	2.7715	2.7715	2.1573	2.1573	1.0884	1.0893	1.0893
H10	1.0796	2.1365	3.3791	3.8452	3.3706	2.1410	2.7260	3.4426	4.6046		2.4543	4.2699	4.9238	4.2667	2.4754	3.6837	4.0772	3.0311	5.3199	4.4943	5.2631
H11	2.1386	1.0786	2.1416	3.3753	3.8442	3.3919	4.6679	5.3855	6.7724	2.4543		2.4714	4.2703	4.9238	4.7255	5.4570	5.6506	4.9485	7.4033	6.8438	7.3719
H12	3.3833	2.1438	1.0783	2.1438	3.3833	3.8801	5.3954	6.1431	7.6425	4.2699	2.4714		2.4714	4.2699	5.8578	5.8578	6.0003	6.0003	8.2634	8.0087	8.0087
H13	3.8442	3.3753	2.1416	1.0786	2.1386	3.3919	4.6679	5.3855	6.7724	4.9238	4.2703	2.4714		2.4543	5.4570	4.7255	4.9485	5.6506	7.4033	7.3719	6.8438
H14	3.3706	3.8452	3.3791	2.1365	1.0796	2.1410	2.7260	3.4426	4.6046	4.2667	4.9238	4.2699	2.4543		3.6837	2.4754	3.0311	4.0772	5.3199	5.2631	4.4943
H15	2.6726	4.0373	4.7993	4.5253	3.3631	2.1415	1.0896	2.1557	2.7715	2.4754	4.7255	5.8578	5.4570	3.6837		1.7443	3.0508	2.5035	3.7712	2.5944	3.1301
H16	3.3631	4.5253	4.7993	4.0373	2.6726	2.1415	1.0896	2.1557	2.7715	3.6837	5.4570	5.8578	4.7255	2.4754	1.7443		2.5035	3.0508	3.7712	3.1301	2.5944
H17	3.7606	4.7752	5.0101	4.3160	3.1588	2.7700	2.1563	1.0896	2.1573	4.0772	5.6506	6.0003	4.9485	3.0311	3.0508	2.5035		1.7428	2.4966	3.0693	2.5213
H18	3.1588	4.3160	5.0101	4.7752	3.7606	2.7700	2.1563	1.0896	2.1573	3.0311	4.9485	6.0003	5.6506	4.0772	2.5035	3.0508	1.7428		2.4966	2.5213	3.0693
H19	5.4668	6.6989	7.2426	6.6989	5.4668	4.7152	3.5008	2.1748	1.0884	5.3199	7.4033	8.2634	7.4033	5.3199	3.7712	3.7712	2.4966	2.4966		1.7584	1.7584
H20	4.8456	6.2078	6.9471	6.5383	5.2612	4.2301	2.8185	2.1763	1.0893	4.4943	6.8438	8.0087	7.3719	5.2631	2.5944	3.1301	3.0693	2.5213	1.7584		1.7581
H21	5.2612	6.5383	6.9471	6.2078	4.8456	4.2301	2.8185	2.1763	1.0893	5.2631	7.3719	8.0087	6.8438	4.4943	3.1301	2.5944	2.5213	3.0693	1.7584	1.7581

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	120.174	C1	C2	H11	119.769
C1	C6	C5	118.221	C1	C6	C7	120.882
C2	C1	C6	121.012	C2	C1	H10	119.492
C2	C3	C4	119.408	C2	C3	H12	120.296
C3	C2	H11	120.057	C3	C4	C5	120.174
C3	C4	H13	120.057	C4	C3	H12	120.296
C4	C5	C6	121.012	C4	C5	H14	119.492
C5	C4	H13	119.769	C5	C6	C7	120.882
C6	C1	H10	119.495	C6	C5	H14	119.495
C6	C7	C8	113.106	C6	C7	H15	109.487
C6	C7	H16	109.487	C7	C8	C9	112.707
C7	C8	H17	109.140	C7	C8	H18	109.140
C8	C7	H15	109.094	C8	C7	H16	109.094
C8	C9	H19	111.178	C8	C9	H20	111.245
C8	C9	H21	111.245	C9	C8	H17	109.719
C9	C8	H18	109.719	H15	C7	H16	106.349
H17	C8	H18	106.203	H19	C9	H20	107.696
H19	C9	H21	107.696	H20	C9	H21	107.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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