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 B1B95/3-21G*

	hartrees
Energy at 0K	-321.696135
Energy at 298.15K
HF Energy	-321.696135
Nuclear repulsion energy	230.330342

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3020	21.30
2	A'	3108	2968	18.62
3	A'	3082	2943	21.93
4	A'	3079	2940	11.62
5	A'	1575	1504	10.83
6	A'	1565	1495	0.97
7	A'	1555	1485	2.89
8	A'	1495	1428	104.36
9	A'	1468	1401	22.70
10	A'	1404	1341	32.56
11	A'	1352	1291	19.98
12	A'	1168	1115	0.11
13	A'	1054	1007	6.82
14	A'	1025	979	33.19
15	A'	940	897	94.45
16	A'	864	825	331.06
17	A'	614	587	8.71
18	A'	365	349	0.44
19	A'	344	328	0.89
20	A'	141	135	0.18
21	A"	3169	3026	48.47
22	A"	3141	3000	0.00
23	A"	3127	2986	12.64
24	A"	1569	1498	12.30
25	A"	1358	1297	0.17
26	A"	1285	1227	0.05
27	A"	1183	1129	0.05
28	A"	932	890	1.89
29	A"	790	755	5.05
30	A"	243	232	0.00
31	A"	195	186	1.26
32	A"	99	94	1.67
33	A"	68i	65i	0.45

Unscaled Zero Point Vibrational Energy (zpe) 23191.9 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 22146.0 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 B1B95/3-21G*

A	B	C
0.69055	0.04406	0.04241

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.879	2.271	0.000
C2	-1.511	0.783	0.000
C3	0.000	0.600	0.000
O4	0.227	-0.854	0.000
N5	1.704	-1.080	0.000
O6	1.933	-2.268	0.000
H7	-2.964	2.400	0.000
H8	-1.478	2.770	0.886
H9	-1.478	2.770	-0.886
H10	-1.921	0.285	-0.882
H11	-1.921	0.285	0.882
H12	0.447	1.049	0.891
H13	0.447	1.049	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5333	2.5147	3.7685	4.9063	5.9279	1.0918	1.0936	1.0936	2.1736	2.1736	2.7747	2.7747
C2	1.5333		1.5221	2.3871	3.7159	4.6011	2.1741	2.1764	2.1764	1.0927	1.0927	2.1673	2.1673
C3	2.5147	1.5221		1.4717	2.3932	3.4589	3.4674	2.7708	2.7708	2.1372	2.1372	1.0928	1.0928
O4	3.7685	2.3871	1.4717		1.4948	2.2163	4.5572	4.1017	4.1017	2.5860	2.5860	2.1122	2.1122
N5	4.9063	3.7159	2.3932	1.4948		1.2100	5.8224	5.0727	5.0727	3.9729	3.9729	2.6278	2.6278
O6	5.9279	4.6011	3.4589	2.2163	1.2100		6.7655	6.1483	6.1483	4.7065	4.7065	3.7420	3.7420
H7	1.0918	2.1741	3.4674	4.5572	5.8224	6.7655		1.7693	1.7693	2.5179	2.5179	3.7750	3.7750
H8	1.0936	2.1764	2.7708	4.1017	5.0727	6.1483	1.7693		1.7725	3.0822	2.5244	2.5820	3.1345
H9	1.0936	2.1764	2.7708	4.1017	5.0727	6.1483	1.7693	1.7725		2.5244	3.0822	3.1345	2.5820
H10	2.1736	1.0927	2.1372	2.5860	3.9729	4.7065	2.5179	3.0822	2.5244		1.7644	3.0549	2.4877
H11	2.1736	1.0927	2.1372	2.5860	3.9729	4.7065	2.5179	2.5244	3.0822	1.7644		2.4877	3.0549
H12	2.7747	2.1673	1.0928	2.1122	2.6278	3.7420	3.7750	2.5820	3.1345	3.0549	2.4877		1.7817
H13	2.7747	2.1673	1.0928	2.1122	2.6278	3.7420	3.7750	3.1345	2.5820	2.4877	3.0549	1.7817

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	110.784	C1	C2	H10	110.611
C1	C2	H11	110.611	C2	C1	H7	110.697
C2	C1	H8	110.775	C2	C1	H9	110.775
C2	C3	O4	105.744	C2	C3	H12	110.894
C2	C3	H13	110.894	C3	C2	H10	108.531
C3	C2	H11	108.531	C3	O4	N5	107.551
O4	C3	H12	110.022	O4	C3	H13	110.022
O4	N5	O6	109.596	H7	C1	H8	108.112
H7	C1	H9	108.112	H8	C1	H9	108.268
H10	C2	H11	107.678	H12	C3	H13	109.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.616
2	C	-0.466
3	C	-0.158
4	O	-0.372
5	N	0.311
6	O	-0.259
7	H	0.222
8	H	0.211
9	H	0.211
10	H	0.235
11	H	0.235
12	H	0.224
13	H	0.224

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

	x	y	z	Total
	-1.017	2.550	0.000	2.745
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.762	1.213	0.000
y	1.213	-39.177	0.000
z	0.000	0.000	-34.449

Traceless
	x	y	z
x	0.051	1.213	0.000
y	1.213	-3.571	0.000
z	0.000	0.000	3.520

Polar
3z²-r²	7.040
x²-y²	2.415
xy	1.213
xz	0.000
yz	0.000

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

	x	y	z
x	7.480	-2.369	0.000
y	-2.369	7.910	0.000
z	0.000	0.000	4.838

<r²> (average value of r²) Å²

<r²>	249.562
(<r²>)^1/2	15.798

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-321.699882
Energy at 298.15K	-321.708950
HF Energy	-321.699882
Nuclear repulsion energy	239.737437

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3033	20.11
2	A	3159	3017	30.06
3	A	3149	3007	18.64
4	A	3133	2992	5.25
5	A	3091	2951	19.26
6	A	3081	2942	8.61
7	A	3081	2942	21.81
8	A	1589	1517	15.40
9	A	1566	1495	10.20
10	A	1538	1468	9.00
11	A	1536	1467	3.14
12	A	1506	1438	126.60
13	A	1468	1402	11.40
14	A	1409	1346	11.62
15	A	1402	1338	15.70
16	A	1334	1273	1.07
17	A	1304	1245	5.26
18	A	1196	1142	5.08
19	A	1134	1082	7.49
20	A	1076	1028	15.11
21	A	986	941	43.23
22	A	961	918	43.34
23	A	886	846	2.40
24	A	852	813	289.71
25	A	808	772	11.48
26	A	589	563	5.24
27	A	459	439	4.29
28	A	362	346	3.86
29	A	317	303	2.83
30	A	277	264	0.77
31	A	176	168	0.47
32	A	111	106	1.43
33	A	56	53	0.17

Unscaled Zero Point Vibrational Energy (zpe) 23382.7 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 22328.2 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 B1B95/3-21G*

A	B	C
0.23910	0.07064	0.05972

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.128	-0.958	0.191
C2	-1.795	0.446	-0.312
C3	-0.456	0.921	0.221
O4	0.534	-0.023	-0.304
N5	1.805	0.226	0.320
O6	2.621	-0.546	-0.143
H7	-3.090	-1.296	-0.203
H8	-2.180	-0.976	1.284
H9	-1.353	-1.658	-0.128
H10	-1.756	0.455	-1.405
H11	-2.562	1.164	-0.003
H12	-0.223	1.933	-0.118
H13	-0.437	0.896	1.313

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5285	2.5155	2.8644	4.1100	4.7786	1.0925	1.0941	1.0914	2.1638	2.1746	3.4765	2.7493
C2	1.5285		1.5171	2.3752	3.6618	4.5290	2.1735	2.1715	2.1572	1.0935	1.0953	2.1728	2.1654
C3	2.5155	1.5171		1.4646	2.3679	3.4282	3.4684	2.7743	2.7521	2.1328	2.1317	1.0926	1.0932
O4	2.8644	2.3752	1.4646		1.4380	2.1580	3.8419	3.2848	2.5027	2.5848	3.3290	2.1052	2.0981
N5	4.1100	3.6618	2.3679	1.4380		1.2146	5.1528	4.2724	3.7047	3.9633	4.4786	2.6867	2.5427
O6	4.7786	4.5290	3.4282	2.1580	1.2146		5.7600	5.0264	4.1266	4.6637	5.4596	3.7728	3.6813
H7	1.0925	2.1735	3.4684	3.8419	5.1528	5.7600		1.7719	1.7753	2.5082	2.5238	4.3192	3.7604
H8	1.0941	2.1715	2.7743	3.2848	4.2724	5.0264	1.7719		1.7724	3.0747	2.5254	3.7754	2.5574
H9	1.0914	2.1572	2.7521	2.5027	3.7047	4.1266	1.7753	1.7724		2.5007	3.0719	3.7643	3.0721
H10	2.1638	1.0935	2.1328	2.5848	3.9633	4.6637	2.5082	3.0747	2.5007		1.7661	2.4885	3.0534
H11	2.1746	1.0953	2.1317	3.3290	4.4786	5.4596	2.5238	2.5254	3.0719	1.7661		2.4654	2.5139
H12	3.4765	2.1728	1.0926	2.1052	2.6867	3.7728	4.3192	3.7754	3.7643	2.4885	2.4654		1.7804
H13	2.7493	2.1654	1.0932	2.0981	2.5427	3.6813	3.7604	2.5574	3.0721	3.0534	2.5139	1.7804

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	111.369	C1	C2	H10	110.128
C1	C2	H11	110.873	C2	C1	H7	110.951
C2	C1	H8	110.700	C2	C1	H9	109.724
C2	C3	O4	105.598	C2	C3	H12	111.696
C2	C3	H13	111.063	C3	C2	H10	108.479
C3	C2	H11	108.287	C3	O4	N5	109.325
O4	C3	H12	109.972	O4	C3	H13	109.370
O4	N5	O6	108.595	H7	C1	H8	108.261
H7	C1	H9	108.756	H8	C1	H9	108.380
H10	C2	H11	107.589	H12	C3	H13	109.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.609
2	C	-0.460
3	C	-0.178
4	O	-0.358
5	N	0.315
6	O	-0.259
7	H	0.214
8	H	0.207
9	H	0.220
10	H	0.233
11	H	0.217
12	H	0.234
13	H	0.225

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

	x	y	z	Total
	2.126	-0.702	1.030	2.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.816	0.150	-0.918
y	0.150	-34.405	-0.974
z	-0.918	-0.974	-36.687

Traceless
	x	y	z
x	-2.271	0.150	-0.918
y	0.150	2.847	-0.974
z	-0.918	-0.974	-0.576

Polar
3z²-r²	-1.152
x²-y²	-3.412
xy	0.150
xz	-0.918
yz	-0.974

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

	x	y	z
x	8.551	-1.288	-0.004
y	-1.288	5.989	-0.001
z	-0.004	-0.001	5.142

<r²> (average value of r²) Å²

<r²>	190.601
(<r²>)^1/2	13.806

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

using model chemistry: B1B95/3-21G*

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: B1B95/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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