CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-350.025665
Energy at 298.15K	-350.038201
HF Energy	-350.025665
Nuclear repulsion energy	411.762342

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3109	15.52
2	A'	3211	3087	4.25
3	A'	3194	3070	10.01
4	A'	3148	3026	29.23
5	A'	3060	2941	53.88
6	A'	3057	2938	34.78
7	A'	3051	2932	2.30
8	A'	1688	1622	6.87
9	A'	1537	1477	12.73
10	A'	1484	1426	5.85
11	A'	1469	1412	0.02
12	A'	1461	1404	0.43
13	A'	1397	1343	1.22
14	A'	1375	1322	1.63
15	A'	1299	1249	2.25
16	A'	1234	1186	1.56
17	A'	1195	1149	0.17
18	A'	1116	1073	5.71
19	A'	1077	1035	0.24
20	A'	1062	1021	2.92
21	A'	1014	974	0.52
22	A'	1012	973	0.02
23	A'	936	900	0.16
24	A'	912	877	2.08
25	A'	830	798	0.49
26	A'	768	738	21.52
27	A'	719	691	29.53
28	A'	591	568	4.15
29	A'	507	487	6.72
30	A'	308	296	0.04
31	A'	273	262	0.51
32	A'	102	98	0.27
33	A"	3221	3096	30.25
34	A"	3196	3072	5.38
35	A"	3138	3017	44.76
36	A"	3110	2990	18.16
37	A"	3088	2968	0.12
38	A"	1666	1602	0.84
39	A"	1490	1432	4.38
40	A"	1468	1411	8.23
41	A"	1390	1336	0.17
42	A"	1342	1290	0.55
43	A"	1310	1259	0.25
44	A"	1235	1187	0.19
45	A"	1170	1124	0.01
46	A"	1120	1076	5.98
47	A"	1069	1028	0.76
48	A"	990	952	0.01
49	A"	870	836	0.71
50	A"	862	829	0.19
51	A"	747	718	1.56
52	A"	623	599	0.03
53	A"	412	396	0.00
54	A"	344	331	0.04
55	A"	244	234	0.00
56	A"	88	84	0.01
57	A"	17	17	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40764.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 39182.5 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 B1B95/cc-pVDZ

A	B	C
0.14651	0.02861	0.02559

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.387	-0.741	1.199
C2	0.387	-2.132	1.202
C3	0.386	-2.834	0.000
C4	0.387	-2.132	-1.202
C5	0.387	-0.741	-1.199
C6	0.387	-0.024	0.000
C7	0.347	1.480	0.000
C8	-1.078	2.035	0.000
C9	-1.112	3.555	0.000
H10	0.393	-0.199	2.147
H11	0.392	-2.672	2.150
H12	0.390	-3.924	0.000
H13	0.392	-2.672	-2.150
H14	0.393	-0.199	-2.147
H15	0.881	1.861	0.883
H16	0.881	1.861	-0.883
H17	-1.613	1.647	-0.880
H18	-1.613	1.647	0.880
H19	-2.144	3.930	0.000
H20	-0.607	3.963	0.887
H21	-0.607	3.963	-0.887

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		1.3917	2.4125	2.7752	2.3981	1.3966	2.5235	3.3594	4.7050	1.0916	2.1525	3.4018	3.8657	3.3894	2.6665	3.3681	3.7452	3.1312	5.4458	4.8174	5.2404
C2	1.3917		1.3918	2.4039	2.7752	2.4264	3.8067	4.5775	6.0031	2.1520	1.0905	2.1576	3.3947	3.8668	4.0360	4.5313	4.7562	4.2883	6.6783	6.1836	6.5193
C3	2.4125	1.3918		1.3918	2.4125	2.8095	4.3137	5.0840	6.5624	3.3989	2.1558	1.0901	2.1558	3.3989	4.8024	4.8024	4.9855	4.9855	7.2217	6.9260	6.9260
C4	2.7752	2.4039	1.3918		1.3917	2.4264	3.8067	4.5775	6.0031	3.8668	3.3947	2.1576	1.0905	2.1520	4.5313	4.0360	4.2883	4.7562	6.6783	6.5193	6.1836
C5	2.3981	2.7752	2.4125	1.3917		1.3966	2.5235	3.3594	4.7050	3.3894	3.8657	3.4018	2.1525	1.0916	3.3681	2.6665	3.1312	3.7452	5.4458	5.2404	4.8174
C6	1.3966	2.4264	2.8095	2.4264	1.3966		1.5045	2.5269	3.8806	2.1538	3.4102	3.8997	3.4102	2.1538	2.1394	2.1394	2.7512	2.7512	4.6948	4.2038	4.2038
C7	2.5235	3.8067	4.3137	3.8067	2.5235	1.5045		1.5290	2.5368	2.7253	4.6750	5.4038	4.6750	2.7253	1.1001	1.1001	2.1549	2.1549	3.4940	2.8040	2.8040
C8	3.3594	4.5775	5.0840	4.5775	3.3594	2.5269	1.5290		1.5209	3.4291	5.3787	6.1368	5.3787	3.4291	2.1560	2.1560	1.1005	1.1005	2.1745	2.1743	2.1743
C9	4.7050	6.0031	6.5624	6.0031	4.7050	3.8806	2.5368	1.5209		4.5786	6.7569	7.6284	6.7569	4.5786	2.7611	2.7611	2.1600	2.1600	1.0981	1.0994	1.0994
H10	1.0916	2.1520	3.3989	3.8668	3.3894	2.1538	2.7253	3.4291	4.5786		2.4730	4.2996	4.9573	4.2934	2.4652	3.6955	4.0736	3.0059	5.2999	4.4614	5.2461
H11	2.1525	1.0905	2.1558	3.3947	3.8657	3.4102	4.6750	5.3787	6.7569	2.4730		2.4878	4.2993	4.9573	4.7315	5.4751	5.6440	4.9280	7.3914	6.8271	7.3645
H12	3.4018	2.1576	1.0901	2.1576	3.4018	3.8997	5.4038	6.1368	7.6284	4.2996	2.4878		2.4878	4.2996	5.8722	5.8722	5.9856	5.9856	8.2525	7.9990	7.9990
H13	3.8657	3.3947	2.1558	1.0905	2.1525	3.4102	4.6750	5.3787	6.7569	4.9573	4.2993	2.4878		2.4730	5.4751	4.7315	4.9280	5.6440	7.3914	7.3645	6.8271
H14	3.3894	3.8668	3.3989	2.1520	1.0916	2.1538	2.7253	3.4291	4.5786	4.2934	4.9573	4.2996	2.4730		3.6955	2.4652	3.0059	4.0736	5.2999	5.2461	4.4614
H15	2.6665	4.0360	4.8024	4.5313	3.3681	2.1394	1.1001	2.1560	2.7611	2.4652	4.7315	5.8722	5.4751	3.6955		1.7655	3.0620	2.5036	3.7702	2.5755	3.1250
H16	3.3681	4.5313	4.8024	4.0360	2.6665	2.1394	1.1001	2.1560	2.7611	3.6955	5.4751	5.8722	4.7315	2.4652	1.7655		2.5036	3.0620	3.7702	3.1250	2.5755
H17	3.7452	4.7562	4.9855	4.2883	3.1312	2.7512	2.1549	1.1005	2.1600	4.0736	5.6440	5.9856	4.9280	3.0059	3.0620	2.5036		1.7605	2.5033	3.0819	2.5249
H18	3.1312	4.2883	4.9855	4.7562	3.7452	2.7512	2.1549	1.1005	2.1600	3.0059	4.9280	5.9856	5.6440	4.0736	2.5036	3.0620	1.7605		2.5033	2.5249	3.0819
H19	5.4458	6.6783	7.2217	6.6783	5.4458	4.6948	3.4940	2.1745	1.0981	5.2999	7.3914	8.2525	7.3914	5.2999	3.7702	3.7702	2.5033	2.5033		1.7755	1.7755
H20	4.8174	6.1836	6.9260	6.5193	5.2404	4.2038	2.8040	2.1743	1.0994	4.4614	6.8271	7.9990	7.3645	5.2461	2.5755	3.1250	3.0819	2.5249	1.7755		1.7740
H21	5.2404	6.5193	6.9260	6.1836	4.8174	4.2038	2.8040	2.1743	1.0994	5.2461	7.3645	7.9990	6.8271	4.4614	3.1250	2.5755	2.5249	3.0819	1.7755	1.7740

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	120.158	C1	C2	H11	119.769
C1	C6	C5	118.304	C1	C6	C7	120.836
C2	C1	C6	120.967	C2	C1	H10	119.641
C2	C3	C4	119.446	C2	C3	H12	120.277
C3	C2	H11	120.072	C3	C4	C5	120.158
C3	C4	H13	120.072	C4	C3	H12	120.277
C4	C5	C6	120.967	C4	C5	H14	119.641
C5	C4	H13	119.769	C5	C6	C7	120.836
C6	C1	H10	119.392	C6	C5	H14	119.392
C6	C7	C8	112.813	C6	C7	H15	109.469
C6	C7	H16	109.469	C7	C8	C9	112.565
C7	C8	H17	108.987	C7	C8	H18	108.987
C8	C7	H15	109.094	C8	C7	H16	109.094
C8	C9	H19	111.233	C8	C9	H20	111.138
C8	C9	H21	111.138	C9	C8	H17	109.932
C9	C8	H18	109.932	H15	C7	H16	106.716
H17	C8	H18	106.232	H19	C9	H20	107.793
H19	C9	H21	107.793	H20	C9	H21	107.577

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.017
2	C	0.019
3	C	0.009
4	C	0.019
5	C	0.017
6	C	-0.104
7	C	0.040
8	C	-0.072
9	C	-0.038
10	H	-0.028
11	H	-0.011
12	H	-0.012
13	H	-0.011
14	H	-0.028
15	H	0.021
16	H	0.021
17	H	0.026
18	H	0.026
19	H	0.030
20	H	0.030
21	H	0.030

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.146	0.363	0.000	0.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-58.528	-0.137	0.000
y	-0.137	-51.961	0.000
z	0.000	0.000	-51.365

Traceless
	x	y	z
x	-6.865	-0.137	0.000
y	-0.137	2.986	0.000
z	0.000	0.000	3.879

Polar
3z²-r²	7.758
x²-y²	-6.567
xy	-0.137
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.512	-1.063	0.000
y	-1.063	18.835	0.000
z	0.000	0.000	14.634

<r²> (average value of r²) Å²

<r²>	436.883
(<r²>)^1/2	20.902

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

using model chemistry: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

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