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/cc-pVDZ

	hartrees
Energy at 0K	-323.559545
Energy at 298.15K
HF Energy	-323.559545
Nuclear repulsion energy	229.325603

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3031	31.51
2	A'	2956	2961	36.96
3	A'	2950	2955	23.88
4	A'	2923	2928	30.64
5	A'	1697	1699	277.29
6	A'	1449	1452	6.44
7	A'	1436	1439	1.83
8	A'	1426	1428	2.65
9	A'	1362	1364	1.69
10	A'	1346	1348	17.35
11	A'	1277	1279	24.82
12	A'	1111	1113	1.88
13	A'	1019	1021	4.83
14	A'	989	990	19.74
15	A'	895	896	40.59
16	A'	750	751	286.36
17	A'	560	561	105.27
18	A'	347	348	0.60
19	A'	323	323	12.03
20	A'	145	145	0.23
21	A"	3017	3021	67.13
22	A"	2990	2995	12.55
23	A"	2962	2966	16.48
24	A"	1434	1436	5.36
25	A"	1269	1271	0.02
26	A"	1210	1212	0.17
27	A"	1128	1130	0.54
28	A"	864	866	1.12
29	A"	746	747	2.38
30	A"	238	239	0.00
31	A"	205	206	0.84
32	A"	95	95	0.97
33	A"	82i	82i	0.20

Unscaled Zero Point Vibrational Energy (zpe) 22030.8 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 22066.0 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/cc-pVDZ

A	B	C
0.69407	0.04330	0.04174

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.885	2.304	0.000
C2	-1.517	0.807	0.000
C3	0.000	0.583	0.000
O4	0.234	-0.855	0.000
N5	1.718	-1.118	0.000
O6	1.929	-2.283	0.000
H7	-2.985	2.441	0.000
H8	-1.483	2.823	0.896
H9	-1.483	2.823	-0.896
H10	-1.951	0.303	-0.890
H11	-1.951	0.303	0.890
H12	0.470	1.037	0.900
H13	0.470	1.037	-0.900

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5418	2.5531	3.8036	4.9692	5.9657	1.1082	1.1104	1.1104	2.1905	2.1905	2.8222	2.8222
C2	1.5418		1.5331	2.4134	3.7639	4.6281	2.1967	2.2061	2.2061	1.1108	1.1108	2.1933	2.1933
C3	2.5531	1.5331		1.4560	2.4171	3.4543	3.5162	2.8322	2.8322	2.1622	2.1622	1.1125	1.1125
O4	3.8036	2.4134	1.4560		1.5073	2.2167	4.6065	4.1561	4.1561	2.6277	2.6277	2.1079	2.1079
N5	4.9692	3.7639	2.4171	1.5073		1.1844	5.8975	5.1554	5.1554	4.0337	4.0337	2.6475	2.6475
O6	5.9657	4.6281	3.4543	2.2167	1.1844		6.8162	6.2060	6.2060	4.7468	4.7468	3.7363	3.7363
H7	1.1082	2.1967	3.5162	4.6065	5.8975	6.8162		1.7898	1.7898	2.5356	2.5356	3.8367	3.8367
H8	1.1104	2.2061	2.8322	4.1561	5.1554	6.2060	1.7898		1.7916	3.1230	2.5622	2.6469	3.1987
H9	1.1104	2.2061	2.8322	4.1561	5.1554	6.2060	1.7898	1.7916		2.5622	3.1230	3.1987	2.6469
H10	2.1905	1.1108	2.1622	2.6277	4.0337	4.7468	2.5356	3.1230	2.5622		1.7798	3.0988	2.5296
H11	2.1905	1.1108	2.1622	2.6277	4.0337	4.7468	2.5356	2.5622	3.1230	1.7798		2.5296	3.0988
H12	2.8222	2.1933	1.1125	2.1079	2.6475	3.7363	3.8367	2.6469	3.1987	3.0988	2.5296		1.8002
H13	2.8222	2.1933	1.1125	2.1079	2.6475	3.7363	3.8367	3.1987	2.6469	2.5296	3.0988	1.8002

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	112.255	C1	C2	H10	110.282
C1	C2	H11	110.282	C2	C1	H7	110.921
C2	C1	H8	111.526	C2	C1	H9	111.526
C2	C3	O4	107.657	C2	C3	H12	110.998
C2	C3	H13	110.998	C3	C2	H10	108.677
C3	C2	H11	108.677	C3	O4	N5	109.296
O4	C3	H12	109.582	O4	C3	H13	109.582
O4	N5	O6	110.305	H7	C1	H8	107.557
H7	C1	H9	107.557	H8	C1	H9	107.555
H10	C2	H11	106.479	H12	C3	H13	108.015

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.001
2	C	-0.013
3	C	0.173
4	O	-0.247
5	N	0.121
6	O	-0.091
7	H	0.010
8	H	0.011
9	H	0.011
10	H	0.007
11	H	0.007
12	H	0.005
13	H	0.005

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

	x	y	z	Total
	-0.858	1.927	0.000	2.109
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.917	0.703	0.000
y	0.703	-38.777	0.000
z	0.000	0.000	-34.989

Traceless
	x	y	z
x	-0.034	0.703	0.000
y	0.703	-2.824	0.000
z	0.000	0.000	2.859

Polar
3z²-r²	5.717
x²-y²	1.860
xy	0.703
xz	0.000
yz	0.000

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

	x	y	z
x	8.852	-2.647	0.000
y	-2.647	9.202	0.000
z	0.000	0.000	5.754

<r²> (average value of r²) Å²

<r²>	253.514
(<r²>)^1/2	15.922

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-323.562611
Energy at 298.15K	-323.571352
HF Energy	-323.562611
Nuclear repulsion energy	235.949197

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3032	3037	28.60
2	A	3019	3024	41.21
3	A	2984	2988	36.87
4	A	2973	2978	20.62
5	A	2954	2958	21.56
6	A	2943	2948	34.08
7	A	2928	2932	26.74
8	A	1711	1713	298.90
9	A	1440	1442	3.98
10	A	1430	1433	5.88
11	A	1413	1415	0.29
12	A	1409	1411	2.59
13	A	1360	1362	6.68
14	A	1334	1336	12.94
15	A	1326	1328	12.14
16	A	1255	1257	0.56
17	A	1231	1233	5.78
18	A	1133	1134	3.21
19	A	1070	1072	2.99
20	A	1032	1034	12.14
21	A	950	951	13.68
22	A	898	899	25.58
23	A	844	846	4.20
24	A	775	776	89.48
25	A	722	723	163.90
26	A	521	522	56.11
27	A	404	405	40.12
28	A	351	352	0.13
29	A	274	275	2.10
30	A	235	235	1.27
31	A	181	182	0.48
32	A	104	104	0.93
33	A	63	63	0.14

Unscaled Zero Point Vibrational Energy (zpe) 22148.5 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 22184.0 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/cc-pVDZ

A	B	C
0.24883	0.06385	0.05532

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.243	-0.928	0.182
C2	-1.792	0.464	-0.313
C3	-0.421	0.898	0.224
O4	0.582	-0.029	-0.296
N5	1.838	0.205	0.318
O6	2.642	-0.557	-0.142
H7	-3.241	-1.190	-0.223
H8	-2.310	-0.956	1.289
H9	-1.528	-1.711	-0.135
H10	-1.761	0.485	-1.422
H11	-2.527	1.237	-0.002
H12	-0.160	1.923	-0.110
H13	-0.391	0.869	1.333

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5441	2.5794	3.0030	4.2377	4.9105	1.1080	1.1098	1.1071	2.1914	2.1905	3.5430	2.8263
C2	1.5441		1.5346	2.4246	3.6935	4.5536	2.2008	2.2027	2.1978	1.1103	1.1110	2.1989	2.1995
C3	2.5794	1.5346		1.4615	2.3651	3.4113	3.5369	2.8532	2.8562	2.1620	2.1449	1.1095	1.1101
O4	3.0030	2.4246	1.4615		1.4175	2.1326	3.9959	3.4260	2.7029	2.6496	3.3697	2.0967	2.0995
N5	4.2377	3.6935	2.3651	1.4175		1.1995	5.2946	4.4159	3.8992	4.0071	4.4969	2.6696	2.5376
O6	4.9105	4.5536	3.4113	2.1326	1.1995		5.9178	5.1708	4.3270	4.7023	5.4737	3.7423	3.6621
H7	1.1080	2.2008	3.5369	3.9959	5.2946	5.9178		1.7908	1.7924	2.5372	2.5394	4.3817	3.8455
H8	1.1098	2.2027	2.8532	3.4260	4.4159	5.1708	1.7908		1.7915	3.1197	2.5542	3.8564	2.6496
H9	1.1071	2.1978	2.8562	2.7029	3.8992	4.3270	1.7924	1.7915		2.5562	3.1151	3.8831	3.1791
H10	2.1914	1.1103	2.1620	2.6496	4.0071	4.7023	2.5372	3.1197	2.5562		1.7803	2.5208	3.1013
H11	2.1905	1.1110	2.1449	3.3697	4.4969	5.4737	2.5394	2.5542	3.1151	1.7803		2.4672	2.5462
H12	3.5430	2.1989	1.1095	2.0967	2.6696	3.7423	4.3817	3.8564	3.8831	2.5208	2.4672		1.8013
H13	2.8263	2.1995	1.1101	2.0995	2.5376	3.6621	3.8455	2.6496	3.1791	3.1013	2.5462	1.8013

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	113.823	C1	C2	H10	110.226
C1	C2	H11	110.115	C2	C1	H7	111.097
C2	C1	H8	111.136	C2	C1	H9	110.916
C2	C3	O4	108.020	C2	C3	H12	111.523
C2	C3	H13	111.531	C3	C2	H10	108.592
C3	C2	H11	107.245	C3	O4	N5	110.464
O4	C3	H12	108.504	O4	C3	H13	108.684
O4	N5	O6	108.869	H7	C1	H8	107.695
H7	C1	H9	108.028	H8	C1	H9	107.820
H10	C2	H11	106.544	H12	C3	H13	108.498

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.010
2	C	-0.010
3	C	0.167
4	O	-0.234
5	N	0.120
6	O	-0.083
7	H	0.006
8	H	0.008
9	H	0.012
10	H	0.007
11	H	-0.004
12	H	0.006
13	H	-0.004

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

	x	y	z	Total
	1.633	-0.524	0.710	1.857
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.380	0.064	-0.673
y	0.064	-35.179	-0.712
z	-0.673	-0.712	-37.026

Traceless
	x	y	z
x	-1.277	0.064	-0.673
y	0.064	2.024	-0.712
z	-0.673	-0.712	-0.746

Polar
3z²-r²	-1.493
x²-y²	-2.200
xy	0.064
xz	-0.673
yz	-0.712

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

	x	y	z
x	10.191	-1.314	-0.056
y	-1.314	7.183	-0.017
z	-0.056	-0.017	6.186

<r²> (average value of r²) Å²

<r²>	203.583
(<r²>)^1/2	14.268

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

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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