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/LANL2DZ

	hartrees
Energy at 0K	-321.639804
Energy at 298.15K	-321.648859
HF Energy	-321.639804
Nuclear repulsion energy	233.926490

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	2960	67.09
2	A'	3258	2932	48.83
3	A'	3239	2915	20.54
4	A'	3196	2876	48.40
5	A'	1832	1649	217.01
6	A'	1671	1504	19.05
7	A'	1658	1492	4.51
8	A'	1647	1482	3.45
9	A'	1575	1417	16.51
10	A'	1562	1406	21.79
11	A'	1484	1335	5.23
12	A'	1261	1135	1.66
13	A'	1160	1044	119.84
14	A'	1124	1011	86.14
15	A'	1047	943	400.44
16	A'	989	890	24.07
17	A'	722	650	5.51
18	A'	422	380	4.31
19	A'	374	337	0.34
20	A'	164	148	1.07
21	A"	3326	2993	93.89
22	A"	3293	2963	29.95
23	A"	3267	2940	19.74
24	A"	1651	1485	11.21
25	A"	1443	1298	0.07
26	A"	1389	1250	1.39
27	A"	1305	1174	2.37
28	A"	988	889	1.57
29	A"	841	757	2.41
30	A"	248	223	0.01
31	A"	197	177	1.67
32	A"	106	95	4.84
33	A"	58	52	0.19

Unscaled Zero Point Vibrational Energy (zpe) 24892.2 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 22400.5 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 HF/LANL2DZ

A	B	C
0.73327	0.04479	0.04321

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.974	2.183	0.000
C2	-1.518	0.715	0.000
C3	0.000	0.609	0.000
O4	0.334	-0.809	0.000
N5	1.693	-1.032	0.000
O6	1.958	-2.191	0.000
H7	-3.055	2.246	0.000
H8	-1.612	2.709	0.878
H9	-1.612	2.709	-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		1.5372	2.5244	3.7791	4.8767	5.8812	1.0834	1.0853	1.0853	2.1653	2.1653	2.7956	2.7956
C2	1.5372		1.5221	2.3990	3.6557	4.5306	2.1700	2.1808	2.1808	1.0829	1.0829	2.1683	2.1683
C3	2.5244	1.5221		1.4574	2.3580	3.4168	3.4664	2.7890	2.7890	2.1359	2.1359	1.0813	1.0813
O4	3.7791	2.3990	1.4574		1.3768	2.1318	4.5638	4.1155	4.1155	2.6086	2.6086	2.0724	2.0724
N5	4.8767	3.6557	2.3580	1.3768		1.1889	5.7703	5.0685	5.0685	3.9041	3.9041	2.6000	2.6000
O6	5.8812	4.5306	3.4168	2.1318	1.1889		6.6950	6.1257	6.1257	4.6281	4.6281	3.7013	3.7013
H7	1.0834	2.1700	3.4664	4.5638	5.7703	6.6950		1.7513	1.7513	2.5017	2.5017	3.7862	3.7862
H8	1.0853	2.1808	2.7890	4.1155	5.0685	6.1257	1.7513		1.7559	3.0710	2.5245	2.6237	3.1588
H9	1.0853	2.1808	2.7890	4.1155	5.0685	6.1257	1.7513	1.7559		2.5245	3.0710	3.1588	2.6237
H10	2.1653	1.0829	2.1359	2.6086	3.9041	4.6281	2.5017	3.0710	2.5245		1.7415	3.0469	2.4930
H11	2.1653	1.0829	2.1359	2.6086	3.9041	4.6281	2.5017	2.5245	3.0710	1.7415		2.4930	3.0469
H12	2.7956	2.1683	1.0813	2.0724	2.6000	3.7013	3.7862	2.6237	3.1588	3.0469	2.4930		1.7620
H13	2.7956	2.1683	1.0813	2.0724	2.6000	3.7013	3.7862	3.1588	2.6237	2.4930	3.0469	1.7620

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	111.206	C1	C2	H10	110.257
C1	C2	H11	110.257	C2	C1	H7	110.598
C2	C1	H8	111.349	C2	C1	H9	111.349
C2	C3	O4	107.231	C2	C3	H12	111.667
C2	C3	H13	111.667	C3	C2	H10	108.987
C3	C2	H11	108.987	C3	O4	N5	112.569
O4	C3	H12	108.521	O4	C3	H13	108.521
O4	N5	O6	112.167	H7	C1	H8	107.703
H7	C1	H9	107.703	H8	C1	H9	107.977
H10	C2	H11	107.041	H12	C3	H13	109.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.554
2	C	-0.282
3	C	-0.075
4	O	-0.417
5	N	0.311
6	O	-0.240
7	H	0.194
8	H	0.169
9	H	0.169
10	H	0.183
11	H	0.183
12	H	0.180
13	H	0.180

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

	x	y	z	Total
	-1.620	3.569	0.000	3.920
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.185	2.876	0.000
y	2.876	-42.477	0.000
z	0.000	0.000	-34.937

Traceless
	x	y	z
x	-0.478	2.876	0.000
y	2.876	-5.416	0.000
z	0.000	0.000	5.894

Polar
3z²-r²	11.787
x²-y²	3.292
xy	2.876
xz	0.000
yz	0.000

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

	x	y	z
x	7.069	-1.949	0.000
y	-1.949	7.743	0.000
z	0.000	0.000	4.929

<r²> (average value of r²) Å²

<r²>	246.948
(<r²>)^1/2	15.715

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-321.639438
Energy at 298.15K	-321.648594
HF Energy	-321.639438
Nuclear repulsion energy	238.056520

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3323	2991	61.97
2	A	3308	2977	59.07
3	A	3283	2954	81.67
4	A	3268	2941	22.07
5	A	3258	2932	32.95
6	A	3220	2898	32.02
7	A	3199	2879	52.52
8	A	1833	1649	212.14
9	A	1668	1501	13.71
10	A	1657	1491	12.54
11	A	1645	1480	12.15
12	A	1638	1474	3.22
13	A	1572	1415	12.35
14	A	1549	1394	23.48
15	A	1529	1376	2.55
16	A	1429	1286	1.16
17	A	1388	1249	3.86
18	A	1293	1164	3.41
19	A	1245	1121	9.95
20	A	1184	1065	65.44
21	A	1093	984	179.39
22	A	1044	940	353.50
23	A	1018	916	3.33
24	A	949	854	0.81
25	A	865	778	10.23
26	A	668	601	4.38
27	A	506	456	1.98
28	A	349	314	1.50
29	A	278	250	0.51
30	A	192	173	1.14
31	A	186	168	0.47
32	A	115	103	3.45
33	A	59	53	1.56

Unscaled Zero Point Vibrational Energy (zpe) 24905.0 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 22412.0 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 HF/LANL2DZ

A	B	C
0.34583	0.05613	0.05124

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.236	-0.921	0.180
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	0.294
O6	2.628	-0.557	-0.144
H7	-3.205	-1.178	-0.231
H8	-2.324	-0.934	1.262
H9	-1.536	-1.693	-0.109
H10	-1.728	0.454	-1.408
H11	-2.508	1.212	-0.050
H12	-0.164	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		1.5371	2.5655	2.9955	4.2183	4.8887	1.0836	1.0857	1.0814	2.1609	2.1621	3.5035	2.8017
C2	1.5371		1.5269	2.4168	3.6684	4.5262	2.1720	2.1800	2.1744	1.0833	1.0854	2.1702	2.1738
C3	2.5655	1.5269		1.4567	2.3597	3.4045	3.4987	2.8315	2.8380	2.1383	2.1237	1.0801	1.0808
O4	2.9955	2.4168	1.4567		1.3768	2.1115	3.9653	3.4093	2.7050	2.6291	3.3413	2.0634	2.0708
N5	4.2183	3.6684	2.3597	1.3768		1.1884	5.2459	4.4123	3.8827	3.9498	4.4650	2.6399	2.5514
O6	4.8887	4.5262	3.4045	2.1115	1.1884		5.8674	5.1614	4.3164	4.6474	5.4338	3.7135	3.6644
H7	1.0836	2.1720	3.4987	3.9653	5.2459	5.8674		1.7504	1.7514	2.4969	2.4961	4.3219	3.7967
H8	1.0857	2.1800	2.8315	3.4093	4.4123	5.1614	1.7504		1.7532	3.0676	2.5218	3.8090	2.6361
H9	1.0814	2.1744	2.8380	2.7050	3.8827	4.3164	1.7514	1.7532		2.5171	3.0638	3.8365	3.1461
H10	2.1609	1.0833	2.1383	2.6291	3.9498	4.6474	2.4969	3.0676	2.5171		1.7401	2.4907	3.0501
H11	2.1621	1.0854	2.1237	3.3413	4.4650	5.4338	2.4961	2.5218	3.0638	1.7401		2.4410	2.5208
H12	3.5035	2.1702	1.0801	2.0634	2.6399	3.7135	4.3219	3.8090	3.8365	2.4907	2.4410		1.7566
H13	2.8017	2.1738	1.0808	2.0708	2.5514	3.6644	3.7967	2.6361	3.1461	3.0501	2.5208	1.7566

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	113.713	C1	C2	H10	109.896
C1	C2	H11	109.868	C2	C1	H7	110.759
C2	C1	H8	111.277	C2	C1	H9	111.089
C2	C3	O4	108.179	C2	C3	H12	111.555
C2	C3	H13	111.804	C3	C2	H10	108.821
C3	C2	H11	107.573	C3	O4	N5	112.745
O4	C3	H12	107.939	O4	C3	H13	108.486
O4	N5	O6	110.593	H7	C1	H8	107.585
H7	C1	H9	107.985	H8	C1	H9	107.996
H10	C2	H11	106.711	H12	C3	H13	108.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.547
2	C	-0.282
3	C	-0.087
4	O	-0.424
5	N	0.317
6	O	-0.241
7	H	0.180
8	H	0.160
9	H	0.206
10	H	0.183
11	H	0.162
12	H	0.192
13	H	0.181

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	-42.057	1.291	0.502
y	1.291	-36.150	-0.985
z	0.502	-0.985	-36.244

Traceless
	x	y	z
x	-5.861	1.291	0.502
y	1.291	3.001	-0.985
z	0.502	-0.985	2.859

Polar
3z²-r²	5.719
x²-y²	-5.908
xy	1.291
xz	0.502
yz	-0.985

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

	x	y	z
x	8.579	-0.862	-0.134
y	-0.862	5.868	0.226
z	-0.134	0.226	5.131

<r²> (average value of r²) Å²

<r²>	215.943
(<r²>)^1/2	14.695

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

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C3H7ONO (Propyl nitrite)

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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