CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-321.640697
Energy at 298.15K	-321.649756
HF Energy	-321.640697
Nuclear repulsion energy	233.942098

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2961	65.78
2	A'	3256	2932	48.40
3	A'	3238	2916	19.90
4	A'	3196	2877	47.63
5	A'	1833	1651	218.63
6	A'	1671	1505	19.30
7	A'	1658	1493	4.54
8	A'	1648	1484	3.37
9	A'	1575	1418	16.91
10	A'	1562	1406	21.44
11	A'	1483	1336	5.11
12	A'	1261	1135	1.66
13	A'	1160	1044	119.64
14	A'	1124	1012	85.82
15	A'	1047	943	402.03
16	A'	989	891	24.25
17	A'	723	651	5.50
18	A'	422	380	4.28
19	A'	374	337	0.34
20	A'	164	148	1.07
21	A"	3324	2993	92.02
22	A"	3291	2963	28.86
23	A"	3265	2940	19.15
24	A"	1651	1487	11.29
25	A"	1443	1299	0.07
26	A"	1389	1251	1.40
27	A"	1305	1175	2.34
28	A"	988	890	1.60
29	A"	841	757	2.47
30	A"	248	223	0.01
31	A"	198	178	1.65
32	A"	106	95	4.86
33	A"	58	52	0.19

Unscaled Zero Point Vibrational Energy (zpe) 24888.2 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 22409.3 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 HF/SDD

A	B	C
0.73335	0.04479	0.04322

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.974	2.182	0.000
C2	-1.518	0.714	0.000
C3	0.000	0.609	0.000
O4	0.334	-0.809	0.000
N5	1.693	-1.032	0.000
O6	1.957	-2.191	0.000
H7	-3.055	2.246	0.000
H8	-1.612	2.708	0.878
H9	-1.612	2.708	-0.878
H10	-1.907	0.201	-0.871
H11	-1.907	0.201	0.871
H12	0.432	1.064	0.881
H13	0.432	1.064	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5371	2.5241	3.7786	4.8763	5.8808	1.0834	1.0853	1.0853	2.1652	2.1652	2.7954	2.7954
C2	1.5371		1.5220	2.3987	3.6554	4.5302	2.1698	2.1806	2.1806	1.0829	1.0829	2.1682	2.1682
C3	2.5241	1.5220		1.4574	2.3580	3.4167	3.4661	2.7885	2.7885	2.1358	2.1358	1.0814	1.0814
O4	3.7786	2.3987	1.4574		1.3767	2.1317	4.5634	4.1150	4.1150	2.6082	2.6082	2.0724	2.0724
N5	4.8763	3.6554	2.3580	1.3767		1.1888	5.7699	5.0681	5.0681	3.9036	3.9036	2.6001	2.6001
O6	5.8808	4.5302	3.4167	2.1317	1.1888		6.6945	6.1252	6.1252	4.6276	4.6276	3.7013	3.7013
H7	1.0834	2.1698	3.4661	4.5634	5.7699	6.6945		1.7512	1.7512	2.5016	2.5016	3.7859	3.7859
H8	1.0853	2.1806	2.7885	4.1150	5.0681	6.1252	1.7512		1.7559	3.0709	2.5243	2.6234	3.1585
H9	1.0853	2.1806	2.7885	4.1150	5.0681	6.1252	1.7512	1.7559		2.5243	3.0709	3.1585	2.6234
H10	2.1652	1.0829	2.1358	2.6082	3.9036	4.6276	2.5016	3.0709	2.5243		1.7415	3.0468	2.4929
H11	2.1652	1.0829	2.1358	2.6082	3.9036	4.6276	2.5016	2.5243	3.0709	1.7415		2.4929	3.0468
H12	2.7954	2.1682	1.0814	2.0724	2.6001	3.7013	3.7859	2.6234	3.1585	3.0468	2.4929		1.7621
H13	2.7954	2.1682	1.0814	2.0724	2.6001	3.7013	3.7859	3.1585	2.6234	2.4929	3.0468	1.7621

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	111.199	C1	C2	H10	110.260
C1	C2	H11	110.260	C2	C1	H7	110.600
C2	C1	H8	111.344	C2	C1	H9	111.344
C2	C3	O4	107.220	C2	C3	H12	111.671
C2	C3	H13	111.671	C3	C2	H10	108.987
C3	C2	H11	108.987	C3	O4	N5	112.580
O4	C3	H12	108.522	O4	C3	H13	108.522
O4	N5	O6	112.178	H7	C1	H8	107.705
H7	C1	H9	107.705	H8	C1	H9	107.982
H10	C2	H11	107.042	H12	C3	H13	109.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.568
2	C	-0.293
3	C	-0.081
4	O	-0.418
5	N	0.315
6	O	-0.242
7	H	0.198
8	H	0.173
9	H	0.173
10	H	0.187
11	H	0.187
12	H	0.184
13	H	0.184

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

	x	y	z	Total
	-1.620	3.571	0.000	3.921
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.173	2.878	0.000
y	2.878	-42.462	0.000
z	0.000	0.000	-34.927

Traceless
	x	y	z
x	-0.479	2.878	0.000
y	2.878	-5.412	0.000
z	0.000	0.000	5.891

Polar
3z²-r²	11.781
x²-y²	3.289
xy	2.878
xz	0.000
yz	0.000

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

	x	y	z
x	7.067	-1.947	0.000
y	-1.947	7.741	0.000
z	0.000	0.000	4.932

<r²> (average value of r²) Å²

<r²>	246.907
(<r²>)^1/2	15.713

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-321.640323
Energy at 298.15K	-321.649483
HF Energy	-321.640323
Nuclear repulsion energy	238.074567

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3321	2990	60.59
2	A	3306	2977	57.43
3	A	3281	2954	80.29
4	A	3266	2941	21.96
5	A	3256	2932	32.01
6	A	3219	2898	31.43
7	A	3198	2880	51.81
8	A	1834	1651	213.78
9	A	1668	1502	13.71
10	A	1657	1492	12.57
11	A	1645	1481	12.20
12	A	1638	1475	3.35
13	A	1572	1416	12.49
14	A	1549	1395	23.34
15	A	1529	1377	2.43
16	A	1429	1286	1.18
17	A	1389	1251	3.89
18	A	1293	1164	3.40
19	A	1245	1121	10.02
20	A	1184	1066	65.42
21	A	1093	984	178.46
22	A	1044	940	355.43
23	A	1018	916	3.41
24	A	949	855	0.82
25	A	865	779	10.41
26	A	668	602	4.37
27	A	507	456	1.96
28	A	349	314	1.50
29	A	278	250	0.51
30	A	192	173	1.12
31	A	186	168	0.47
32	A	115	104	3.47
33	A	59	53	1.56

Unscaled Zero Point Vibrational Energy (zpe) 24900.9 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 22420.8 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 HF/SDD

A	B	C
0.34587	0.05614	0.05125

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.235	-0.921	0.179
C2	-1.779	0.457	-0.326
C3	-0.427	0.897	0.230
O4	0.588	-0.025	-0.260
N5	1.828	0.204	0.293
O6	2.628	-0.557	-0.144
H7	-3.205	-1.179	-0.231
H8	-2.323	-0.935	1.262
H9	-1.535	-1.693	-0.109
H10	-1.728	0.454	-1.408
H11	-2.509	1.211	-0.049
H12	-0.165	1.890	-0.105
H13	-0.412	0.880	1.311

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5369	2.5649	2.9948	4.2175	4.8879	1.0836	1.0856	1.0814	2.1607	2.1620	3.5030	2.8012
C2	1.5369		1.5267	2.4166	3.6681	4.5261	2.1718	2.1798	2.1742	1.0833	1.0854	2.1701	2.1737
C3	2.5649	1.5267		1.4566	2.3597	3.4045	3.4982	2.8309	2.8372	2.1381	2.1237	1.0801	1.0808
O4	2.9948	2.4166	1.4566		1.3767	2.1116	3.9645	3.4086	2.7039	2.6288	3.3412	2.0634	2.0709
N5	4.2175	3.6681	2.3597	1.3767		1.1882	5.2451	4.4117	3.8814	3.9494	4.4649	2.6399	2.5515
O6	4.8879	4.5261	3.4045	2.1116	1.1882		5.8664	5.1606	4.3151	4.6472	5.4337	3.7136	3.6644
H7	1.0836	2.1718	3.4982	3.9645	5.2451	5.8664		1.7504	1.7514	2.4966	2.4960	4.3215	3.7963
H8	1.0856	2.1798	2.8309	3.4086	4.4117	5.1606	1.7504		1.7532	3.0674	2.5215	3.8085	2.6355
H9	1.0814	2.1742	2.8372	2.7039	3.8814	4.3151	1.7514	1.7532		2.5168	3.0636	3.8357	3.1454
H10	2.1607	1.0833	2.1381	2.6288	3.9494	4.6472	2.4966	3.0674	2.5168		1.7401	2.4905	3.0500
H11	2.1620	1.0854	2.1237	3.3412	4.4649	5.4337	2.4960	2.5215	3.0636	1.7401		2.4411	2.5208
H12	3.5030	2.1701	1.0801	2.0634	2.6399	3.7136	4.3215	3.8085	3.8357	2.4905	2.4411		1.7567
H13	2.8012	2.1737	1.0808	2.0709	2.5515	3.6644	3.7963	2.6355	3.1454	3.0500	2.5208	1.7567

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	113.698	C1	C2	H10	109.897
C1	C2	H11	109.871	C2	C1	H7	110.758
C2	C1	H8	111.274	C2	C1	H9	111.081
C2	C3	O4	108.174	C2	C3	H12	111.556
C2	C3	H13	111.803	C3	C2	H10	108.820
C3	C2	H11	107.581	C3	O4	N5	112.752
O4	C3	H12	107.940	O4	C3	H13	108.488
O4	N5	O6	110.611	H7	C1	H8	107.590
H7	C1	H9	107.988	H8	C1	H9	108.002
H10	C2	H11	106.715	H12	C3	H13	108.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.561
2	C	-0.292
3	C	-0.092
4	O	-0.426
5	N	0.321
6	O	-0.243
7	H	0.184
8	H	0.164
9	H	0.210
10	H	0.188
11	H	0.167
12	H	0.196
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
	-3.074	2.005	0.847	3.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.048	1.293	0.503
y	1.293	-36.138	-0.985
z	0.503	-0.985	-36.231

Traceless
	x	y	z
x	-5.864	1.293	0.503
y	1.293	3.001	-0.985
z	0.503	-0.985	2.862

Polar
3z²-r²	5.724
x²-y²	-5.910
xy	1.293
xz	0.503
yz	-0.985

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

	x	y	z
x	8.577	-0.861	-0.135
y	-0.861	5.869	0.224
z	-0.135	0.224	5.133

<r²> (average value of r²) Å²

<r²>	215.900
(<r²>)^1/2	14.694

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

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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