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/3-21G

	hartrees
Energy at 0K	-321.754803
Energy at 298.15K
HF Energy	-321.754803
Nuclear repulsion energy	224.990825

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3025	30.63
2	A'	2993	2976	24.08
3	A'	2974	2958	25.29
4	A'	2965	2948	16.18
5	A'	1539	1531	7.38
6	A'	1527	1518	0.01
7	A'	1517	1509	3.32
8	A'	1429	1421	2.94
9	A'	1389	1382	63.98
10	A'	1349	1342	52.83
11	A'	1304	1297	78.74
12	A'	1119	1113	0.08
13	A'	989	983	0.58
14	A'	932	927	11.92
15	A'	893	888	56.22
16	A'	779	775	261.74
17	A'	546	543	13.37
18	A'	330	329	0.14
19	A'	328	326	1.12
20	A'	137	136	0.07
21	A"	3047	3030	69.17
22	A"	3019	3003	0.25
23	A"	3001	2984	13.94
24	A"	1534	1526	8.45
25	A"	1322	1315	0.11
26	A"	1247	1240	0.00
27	A"	1134	1127	0.00
28	A"	904	899	1.47
29	A"	768	764	3.99
30	A"	232	231	0.00
31	A"	195	194	1.13
32	A"	96	95	1.14
33	A"	78i	77i	0.29

Unscaled Zero Point Vibrational Energy (zpe) 22250.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 22127.8 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/3-21G

A	B	C
0.66360	0.04188	0.04030

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.854	2.374	0.000
C2	-1.525	0.854	0.000
C3	0.000	0.611	0.000
O4	0.177	-0.880	0.000
N5	1.735	-1.157	0.000
O6	1.938	-2.374	0.000
H7	-2.944	2.532	0.000
H8	-1.435	2.866	0.894
H9	-1.435	2.866	-0.894
H10	-1.957	0.368	-0.890
H11	-1.957	0.368	0.890
H12	0.466	1.048	0.899
H13	0.466	1.048	-0.899

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5549	2.5585	3.8360	5.0344	6.0758	1.1018	1.1033	1.1033	2.1967	2.1967	2.8194	2.8194
C2	1.5549		1.5439	2.4300	3.8300	4.7337	2.1977	2.2031	2.2031	1.1026	1.1026	2.1929	2.1929
C3	2.5585	1.5439		1.5013	2.4766	3.5581	3.5158	2.8186	2.8186	2.1638	2.1638	1.1030	1.1030
O4	3.8360	2.4300	1.5013		1.5821	2.3086	4.6246	4.1751	4.1751	2.6282	2.6282	2.1470	2.1470
N5	5.0344	3.8300	2.4766	1.5821		1.2337	5.9584	5.1988	5.1988	4.0928	4.0928	2.6978	2.6978
O6	6.0758	4.7337	3.5581	2.3086	1.2337		6.9210	6.2949	6.2949	4.8459	4.8459	3.8315	3.8315
H7	1.1018	2.1977	3.5158	4.6246	5.9584	6.9210		1.7860	1.7860	2.5393	2.5393	3.8265	3.8265
H8	1.1033	2.2031	2.8186	4.1751	5.1988	6.2949	1.7860		1.7887	3.1136	2.5516	2.6303	3.1834
H9	1.1033	2.2031	2.8186	4.1751	5.1988	6.2949	1.7860	1.7887		2.5516	3.1136	3.1834	2.6303
H10	2.1967	1.1026	2.1638	2.6282	4.0928	4.8459	2.5393	3.1136	2.5516		1.7802	3.0880	2.5171
H11	2.1967	1.1026	2.1638	2.6282	4.0928	4.8459	2.5393	2.5516	3.1136	1.7802		2.5171	3.0880
H12	2.8194	2.1929	1.1030	2.1470	2.6978	3.8315	3.8265	2.6303	3.1834	3.0880	2.5171		1.7977
H13	2.8194	2.1929	1.1030	2.1470	2.6978	3.8315	3.8265	3.1834	2.6303	2.5171	3.0880	1.7977

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	111.310	C1	C2	H10	110.347
C1	C2	H11	110.347	C2	C1	H7	110.474
C2	C1	H8	110.810	C2	C1	H9	110.810
C2	C3	O4	105.865	C2	C3	H12	110.781
C2	C3	H13	110.781	C3	C2	H10	108.538
C3	C2	H11	108.538	C3	O4	N5	106.845
O4	C3	H12	110.115	O4	C3	H13	110.115
O4	N5	O6	109.530	H7	C1	H8	108.173
H7	C1	H9	108.173	H8	C1	H9	108.305
H10	C2	H11	107.656	H12	C3	H13	109.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.527
2	C	-0.377
3	C	-0.129
4	O	-0.306
5	N	0.248
6	O	-0.220
7	H	0.188
8	H	0.179
9	H	0.179
10	H	0.194
11	H	0.194
12	H	0.188
13	H	0.188

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

	x	y	z	Total
	-0.848	2.257	0.000	2.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.537	0.813	0.000
y	0.813	-38.747	0.000
z	0.000	0.000	-34.716

Traceless
	x	y	z
x	0.194	0.813	0.000
y	0.813	-3.121	0.000
z	0.000	0.000	2.926

Polar
3z²-r²	5.853
x²-y²	2.210
xy	0.813
xz	0.000
yz	0.000

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

	x	y	z
x	8.046	-2.816	0.000
y	-2.816	8.656	0.000
z	0.000	0.000	4.947

<r²> (average value of r²) Å²

<r²>	260.884
(<r²>)^1/2	16.152

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-321.758884
Energy at 298.15K	-321.767677
HF Energy	-321.758884
Nuclear repulsion energy	233.176228

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3045	25.03
2	A	3041	3025	42.37
3	A	3018	3002	23.86
4	A	3006	2989	12.89
5	A	2979	2963	15.56
6	A	2976	2960	28.19
7	A	2961	2945	22.62
8	A	1544	1535	8.04
9	A	1530	1522	7.78
10	A	1506	1497	3.49
11	A	1499	1491	1.93
12	A	1419	1411	13.39
13	A	1397	1389	81.23
14	A	1366	1358	24.83
15	A	1345	1338	72.57
16	A	1291	1284	1.49
17	A	1251	1244	3.26
18	A	1150	1144	1.96
19	A	1088	1082	4.87
20	A	1008	1002	2.78
21	A	928	923	17.56
22	A	903	898	24.75
23	A	835	830	4.17
24	A	790	786	124.66
25	A	757	753	109.15
26	A	526	523	5.94
27	A	420	417	6.29
28	A	338	336	2.04
29	A	262	261	1.78
30	A	255	254	2.67
31	A	181	180	0.36
32	A	110	110	1.26
33	A	69	69	0.13

Unscaled Zero Point Vibrational Energy (zpe) 22404.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 22281.0 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/3-21G

A	B	C
0.23752	0.06413	0.05528

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.215	-0.957	0.190
C2	-1.828	0.454	-0.316
C3	-0.465	0.919	0.224
O4	0.549	-0.029	-0.305
N5	1.859	0.223	0.320
O6	2.703	-0.550	-0.141
H7	-3.195	-1.264	-0.208
H8	-2.271	-0.977	1.291
H9	-1.461	-1.691	-0.131
H10	-1.791	0.465	-1.418
H11	-2.587	1.196	-0.007
H12	-0.229	1.943	-0.111
H13	-0.448	0.897	1.326

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5480	2.5654	2.9570	4.2430	4.9452	1.1017	1.1033	1.1003	2.1879	2.1936	3.5273	2.8015
C2	1.5480		1.5378	2.4260	3.7488	4.6441	2.1984	2.1975	2.1849	1.1029	1.1048	2.1944	2.1901
C3	2.5654	1.5378		1.4861	2.4285	3.5111	3.5221	2.8280	2.8168	2.1586	2.1519	1.1026	1.1029
O4	2.9570	2.4260	1.4861		1.4730	2.2218	3.9439	3.3765	2.6144	2.6380	3.3798	2.1284	2.1249
N5	4.2430	3.7488	2.4285	1.4730		1.2329	5.2946	4.4092	3.8588	4.0499	4.5629	2.7393	2.6066
O6	4.9452	4.6441	3.5111	2.2218	1.2329		5.9413	5.1933	4.3174	4.7807	5.5717	3.8480	3.7652
H7	1.1017	2.1984	3.5221	3.9439	5.2946	5.9413		1.7843	1.7877	2.5351	2.5419	4.3694	3.8168
H8	1.1033	2.1975	2.8280	3.3765	4.4092	5.1933	1.7843		1.7859	3.1069	2.5515	3.8296	2.6147
H9	1.1003	2.1849	2.8168	2.6144	3.8588	4.3174	1.7877	1.7859		2.5331	3.1016	3.8375	3.1387
H10	2.1879	1.1029	2.1586	2.6380	4.0499	4.7807	2.5351	3.1069	2.5331		1.7768	2.5161	3.0856
H11	2.1936	1.1048	2.1519	3.3798	4.5629	5.5717	2.5419	2.5515	3.1016	1.7768		2.4757	2.5378
H12	3.5273	2.1944	1.1026	2.1284	2.7393	3.8480	4.3694	3.8296	3.8375	2.5161	2.4757		1.7913
H13	2.8015	2.1901	1.1029	2.1249	2.6066	3.7652	3.8168	2.6147	3.1387	3.0856	2.5378	1.7913

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	112.474	C1	C2	H10	110.111
C1	C2	H11	110.448	C2	C1	H7	111.007
C2	C1	H8	110.848	C2	C1	H9	110.028
C2	C3	O4	106.681	C2	C3	H12	111.353
C2	C3	H13	110.994	C3	C2	H10	108.533
C3	C2	H11	107.913	C3	O4	N5	110.312
O4	C3	H12	109.724	O4	C3	H13	109.434
O4	N5	O6	110.072	H7	C1	H8	108.038
H7	C1	H9	108.554	H8	C1	H9	108.280
H10	C2	H11	107.186	H12	C3	H13	108.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.519
2	C	-0.372
3	C	-0.142
4	O	-0.294
5	N	0.253
6	O	-0.218
7	H	0.179
8	H	0.175
9	H	0.187
10	H	0.192
11	H	0.179
12	H	0.193
13	H	0.188

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

	x	y	z	Total
	1.782	-0.618	0.905	2.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.453	0.032	-0.795
y	0.032	-34.646	-0.745
z	-0.795	-0.745	-36.756

Traceless
	x	y	z
x	-1.753	0.032	-0.795
y	0.032	2.458	-0.745
z	-0.795	-0.745	-0.706

Polar
3z²-r²	-1.412
x²-y²	-2.807
xy	0.032
xz	-0.795
yz	-0.745

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

	x	y	z
x	9.543	-1.433	-0.056
y	-1.433	6.214	0.001
z	-0.056	0.001	5.348

<r²> (average value of r²) Å²

<r²>	203.556
(<r²>)^1/2	14.267

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

using model chemistry: BLYP/3-21G

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/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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