CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-323.632561
Energy at 298.15K
HF Energy	-323.632561
Nuclear repulsion energy	229.504169

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3014	42.15
2	A'	2964	2956	52.87
3	A'	2955	2948	23.23
4	A'	2941	2933	24.43
5	A'	1691	1686	304.52
6	A'	1496	1492	12.27
7	A'	1483	1479	1.26
8	A'	1471	1467	4.06
9	A'	1395	1392	7.23
10	A'	1372	1368	18.76
11	A'	1306	1303	12.15
12	A'	1118	1115	1.10
13	A'	1009	1007	3.79
14	A'	983	980	19.30
15	A'	895	893	42.72
16	A'	740	738	280.45
17	A'	556	554	125.69
18	A'	349	348	0.23
19	A'	319	319	16.09
20	A'	146	146	0.28
21	A"	3016	3009	97.73
22	A"	2993	2985	7.36
23	A"	2973	2965	8.65
24	A"	1486	1483	8.65
25	A"	1298	1295	0.01
26	A"	1240	1237	0.11
27	A"	1152	1149	0.66
28	A"	881	878	1.24
29	A"	748	746	2.17
30	A"	235	234	0.01
31	A"	204	204	1.14
32	A"	94	94	1.16
33	A"	71i	71i	0.24

Unscaled Zero Point Vibrational Energy (zpe) 22228.2 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 22172.6 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 BLYP/6-311G*

A	B	C
0.70074	0.04319	0.04164

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.891	2.305	0.000
C2	-1.516	0.809	0.000
C3	0.000	0.587	0.000
O4	0.235	-0.851	0.000
N5	1.724	-1.125	0.000
O6	1.929	-2.285	0.000
H7	-2.983	2.434	0.000
H8	-1.497	2.822	0.888
H9	-1.497	2.822	-0.888
H10	-1.946	0.309	-0.883
H11	-1.946	0.309	0.883
H12	0.467	1.032	0.894
H13	0.467	1.032	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5425	2.5546	3.8050	4.9831	5.9718	1.0991	1.1009	1.1009	2.1830	2.1830	2.8244	2.8244
C2	1.5425		1.5323	2.4126	3.7731	4.6306	2.1893	2.2005	2.2005	1.1014	1.1014	2.1865	2.1865
C3	2.5546	1.5323		1.4571	2.4298	3.4602	3.5081	2.8323	2.8323	2.1547	2.1547	1.1022	1.1022
O4	3.8050	2.4126	1.4571		1.5135	2.2198	4.5983	4.1563	4.1563	2.6230	2.6230	2.0971	2.0971
N5	4.9831	3.7731	2.4298	1.5135		1.1780	5.9007	5.1709	5.1709	4.0373	4.0373	2.6522	2.6522
O6	5.9718	4.6306	3.4602	2.2198	1.1780		6.8117	6.2134	6.2134	4.7459	4.7459	3.7341	3.7341
H7	1.0991	2.1893	3.5081	4.5983	5.9007	6.8117		1.7740	1.7740	2.5241	2.5241	3.8291	3.8291
H8	1.1009	2.2005	2.8323	4.1563	5.1709	6.2134	1.7740		1.7768	3.1068	2.5526	2.6565	3.1991
H9	1.1009	2.2005	2.8323	4.1563	5.1709	6.2134	1.7740	1.7768		2.5526	3.1068	3.1991	2.6565
H10	2.1830	1.1014	2.1547	2.6230	4.0373	4.7459	2.5241	3.1068	2.5526		1.7650	3.0820	2.5185
H11	2.1830	1.1014	2.1547	2.6230	4.0373	4.7459	2.5241	2.5526	3.1068	1.7650		2.5185	3.0820
H12	2.8244	2.1865	1.1022	2.0971	2.6522	3.7341	3.8291	2.6565	3.1991	3.0820	2.5185		1.7881
H13	2.8244	2.1865	1.1022	2.0971	2.6522	3.7341	3.8291	3.1991	2.6565	2.5185	3.0820	1.7881

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.365	C1	C2	H10	110.202
C1	C2	H11	110.202	C2	C1	H7	110.832
C2	C1	H8	111.617	C2	C1	H9	111.617
C2	C3	O4	107.587	C2	C3	H12	111.137
C2	C3	H13	111.137	C3	C2	H10	108.689
C3	C2	H11	108.689	C3	O4	N5	109.744
O4	C3	H12	109.267	O4	C3	H13	109.267
O4	N5	O6	110.506	H7	C1	H8	107.480
H7	C1	H9	107.480	H8	C1	H9	107.608
H10	C2	H11	106.504	H12	C3	H13	108.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.595
2	C	-0.398
3	C	-0.169
4	O	-0.281
5	N	0.169
6	O	-0.116
7	H	0.208
8	H	0.197
9	H	0.197
10	H	0.203
11	H	0.203
12	H	0.191
13	H	0.191

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

	x	y	z	Total
	-0.864	2.041	0.000	2.216
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.501	0.712	0.000
y	0.712	-39.562	0.000
z	0.000	0.000	-35.346

Traceless
	x	y	z
x	-0.047	0.712	0.000
y	0.712	-3.139	0.000
z	0.000	0.000	3.186

Polar
3z²-r²	6.371
x²-y²	2.061
xy	0.712
xz	0.000
yz	0.000

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

	x	y	z
x	9.039	-2.655	0.000
y	-2.655	9.349	0.000
z	0.000	0.000	5.864

<r²> (average value of r²) Å²

<r²>	254.249
(<r²>)^1/2	15.945

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-323.634981
Energy at 298.15K	-323.643697
HF Energy	-323.634981
Nuclear repulsion energy	235.971392

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3027	3020	40.61
2	A	3015	3007	55.37
3	A	2989	2981	44.02
4	A	2975	2968	18.49
5	A	2958	2951	24.54
6	A	2947	2939	44.70
7	A	2938	2931	21.32
8	A	1705	1701	327.48
9	A	1490	1486	7.16
10	A	1482	1479	8.87
11	A	1460	1456	1.98
12	A	1458	1454	4.73
13	A	1391	1387	6.71
14	A	1357	1353	20.97
15	A	1349	1346	1.52
16	A	1277	1274	0.89
17	A	1257	1254	5.45
18	A	1150	1147	2.77
19	A	1082	1079	3.50
20	A	1024	1021	9.69
21	A	950	947	14.82
22	A	907	905	23.49
23	A	839	837	6.13
24	A	778	776	68.10
25	A	714	712	187.82
26	A	520	519	61.09
27	A	401	400	49.97
28	A	348	347	0.10
29	A	270	269	2.97
30	A	232	232	1.23
31	A	178	178	0.54
32	A	106	106	1.12
33	A	61	60	0.17

Unscaled Zero Point Vibrational Energy (zpe) 22315.5 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 22259.7 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 BLYP/6-311G*

A	B	C
0.25140	0.06323	0.05495

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.249	-0.927	0.181
C2	-1.792	0.462	-0.313
C3	-0.424	0.899	0.225
O4	0.584	-0.026	-0.291
N5	1.844	0.204	0.313
O6	2.645	-0.559	-0.142
H7	-3.238	-1.184	-0.222
H8	-2.319	-0.957	1.279
H9	-1.545	-1.709	-0.132
H10	-1.761	0.484	-1.414
H11	-2.524	1.230	-0.009
H12	-0.162	1.914	-0.109
H13	-0.393	0.873	1.325

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5434	2.5815	3.0095	4.2480	4.9177	1.0991	1.1008	1.0976	2.1839	2.1822	3.5365	2.8269
C2	1.5434		1.5336	2.4260	3.6990	4.5563	2.1934	2.1970	2.1930	1.1014	1.1027	2.1922	2.1928
C3	2.5815	1.5336		1.4621	2.3738	3.4173	3.5298	2.8545	2.8609	2.1554	2.1382	1.1002	1.1007
O4	3.0095	2.4260	1.4621		1.4166	2.1339	3.9944	3.4294	2.7184	2.6495	3.3634	2.0868	2.0916
N5	4.2480	3.6990	2.3738	1.4166		1.1962	5.2956	4.4286	3.9168	4.0076	4.4980	2.6702	2.5447
O6	4.9177	4.5563	3.4173	2.1339	1.1962		5.9166	5.1785	4.3444	4.7030	5.4707	3.7416	3.6650
H7	1.0991	2.1934	3.5298	3.9944	5.2956	5.9166		1.7745	1.7751	2.5267	2.5267	4.3675	3.8367
H8	1.1008	2.1970	2.8545	3.4294	4.4286	5.1785	1.7745		1.7760	3.1044	2.5461	3.8499	2.6574
H9	1.0976	2.1930	2.8609	2.7184	3.9168	4.3444	1.7751	1.7760		2.5492	3.0998	3.8780	3.1804
H10	2.1839	1.1014	2.1554	2.6495	4.0076	4.7030	2.5267	3.1044	2.5492		1.7639	2.5112	3.0860
H11	2.1822	1.1027	2.1382	3.3634	4.4980	5.4707	2.5267	2.5461	3.0998	1.7639		2.4603	2.5385
H12	3.5365	2.1922	1.1002	2.0868	2.6702	3.7416	4.3675	3.8499	3.8780	2.5112	2.4603		1.7865
H13	2.8269	2.1928	1.1007	2.0916	2.5447	3.6650	3.8367	2.6574	3.1804	3.0860	2.5385	1.7865

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.064	C1	C2	H10	110.205
C1	C2	H11	110.002	C2	C1	H7	111.098
C2	C1	H8	111.284	C2	C1	H9	111.155
C2	C3	O4	108.132	C2	C3	H12	111.619
C2	C3	H13	111.639	C3	C2	H10	108.657
C3	C2	H11	107.270	C3	O4	N5	111.090
O4	C3	H12	108.237	O4	C3	H13	108.584
O4	N5	O6	109.225	H7	C1	H8	107.535
H7	C1	H9	107.819	H8	C1	H9	107.778
H10	C2	H11	106.315	H12	C3	H13	108.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.593
2	C	-0.380
3	C	-0.196
4	O	-0.270
5	N	0.165
6	O	-0.110
7	H	0.202
8	H	0.194
9	H	0.203
10	H	0.203
11	H	0.191
12	H	0.205
13	H	0.185

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

	x	y	z	Total
	1.725	-0.589	0.801	1.991
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.923	-0.012	-0.695
y	-0.012	-35.640	-0.753
z	-0.695	-0.753	-37.614

Traceless
	x	y	z
x	-1.296	-0.012	-0.695
y	-0.012	2.128	-0.753
z	-0.695	-0.753	-0.832

Polar
3z²-r²	-1.665
x²-y²	-2.282
xy	-0.012
xz	-0.695
yz	-0.753

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

	x	y	z
x	10.391	-1.342	-0.092
y	-1.342	7.269	-0.007
z	-0.092	-0.007	6.356

<r²> (average value of r²) Å²

<r²>	204.916
(<r²>)^1/2	14.315

All results from a given calculation for C₃H₇ONO (Propyl nitrite)

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for C3H7ONO (Propyl nitrite)

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)