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 B1B95/6-311G**

	hartrees
Energy at 0K	-323.582754
Energy at 298.15K
HF Energy	-323.582754
Nuclear repulsion energy	235.703309

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3018	28.01
2	A'	3073	2950	35.31
3	A'	3058	2936	32.48
4	A'	3054	2932	8.76
5	A'	1808	1736	246.28
6	A'	1522	1461	14.64
7	A'	1508	1448	1.95
8	A'	1495	1436	1.81
9	A'	1421	1365	13.97
10	A'	1417	1361	8.12
11	A'	1331	1278	7.34
12	A'	1174	1127	7.28
13	A'	1099	1056	35.34
14	A'	1064	1022	3.47
15	A'	940	903	165.55
16	A'	874	840	395.19
17	A'	684	657	36.95
18	A'	391	375	0.08
19	A'	351	337	1.10
20	A'	154	148	0.52
21	A"	3136	3010	69.49
22	A"	3115	2991	3.17
23	A"	3096	2973	5.44
24	A"	1503	1443	9.02
25	A"	1321	1269	0.07
26	A"	1271	1221	0.57
27	A"	1185	1138	0.81
28	A"	894	858	1.30
29	A"	763	732	2.61
30	A"	238	229	0.00
31	A"	216	207	0.69
32	A"	98	94	1.68
33	A"	54i	52i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23172.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 22247.5 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 B1B95/6-311G**

A	B	C
0.73144	0.04578	0.04415

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.923	2.184	0.000
C2	-1.502	0.723	0.000
C3	0.000	0.575	0.000
O4	0.297	-0.826	0.000
N5	1.676	-1.025	0.000
O6	1.935	-2.163	0.000
H7	-3.008	2.277	0.000
H8	-1.547	2.707	0.881
H9	-1.547	2.707	-0.881
H10	-1.904	0.211	-0.876
H11	-1.904	0.211	0.876
H12	0.442	1.036	0.886
H13	0.442	1.036	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5204	2.5074	3.7400	4.8220	5.8121	1.0893	1.0914	1.0914	2.1590	2.1590	2.7740	2.7740
C2	1.5204		1.5095	2.3739	3.6271	4.4881	2.1641	2.1709	2.1709	1.0916	1.0916	2.1591	2.1591
C3	2.5074	1.5095		1.4322	2.3172	3.3527	3.4564	2.7772	2.7772	2.1277	2.1277	1.0923	1.0923
O4	3.7400	2.3739	1.4322		1.3934	2.1146	4.5334	4.0810	4.0810	2.5859	2.5859	2.0674	2.0674
N5	4.8220	3.6271	2.3172	1.3934		1.1667	5.7311	5.0089	5.0089	3.8875	3.8875	2.5609	2.5609
O6	5.8121	4.4881	3.3527	2.1146	1.1667		6.6445	6.0508	6.0508	4.5981	4.5981	3.6399	3.6399
H7	1.0893	2.1641	3.4564	4.5334	5.7311	6.6445		1.7599	1.7599	2.5010	2.5010	3.7720	3.7720
H8	1.0914	2.1709	2.7772	4.0810	5.0089	6.0508	1.7599		1.7624	3.0732	2.5213	2.5971	3.1416
H9	1.0914	2.1709	2.7772	4.0810	5.0089	6.0508	1.7599	1.7624		2.5213	3.0732	3.1416	2.5971
H10	2.1590	1.0916	2.1277	2.5859	3.8875	4.5981	2.5010	3.0732	2.5213		1.7520	3.0481	2.4869
H11	2.1590	1.0916	2.1277	2.5859	3.8875	4.5981	2.5010	2.5213	3.0732	1.7520		2.4869	3.0481
H12	2.7740	2.1591	1.0923	2.0674	2.5609	3.6399	3.7720	2.5971	3.1416	3.0481	2.4869		1.7730
H13	2.7740	2.1591	1.0923	2.0674	2.5609	3.6399	3.7720	3.1416	2.5971	2.4869	3.0481	1.7730

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	111.698	C1	C2	H10	110.420
C1	C2	H11	110.420	C2	C1	H7	110.967
C2	C1	H8	111.387	C2	C1	H9	111.387
C2	C3	O4	107.575	C2	C3	H12	111.155
C2	C3	H13	111.155	C3	C2	H10	108.705
C3	C2	H11	108.705	C3	O4	N5	110.175
O4	C3	H12	109.215	O4	C3	H13	109.215
O4	N5	O6	111.068	H7	C1	H8	107.614
H7	C1	H9	107.614	H8	C1	H9	107.686
H10	C2	H11	106.742	H12	C3	H13	108.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.301
3	C	-0.016
4	O	-0.291
5	N	0.209
6	O	-0.185
7	H	0.134
8	H	0.124
9	H	0.124
10	H	0.144
11	H	0.144
12	H	0.132
13	H	0.132

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

	x	y	z	Total
	-1.374	2.447	0.000	2.806
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.756	1.569	0.000
y	1.569	-39.563	0.000
z	0.000	0.000	-34.601

Traceless
	x	y	z
x	-0.675	1.569	0.000
y	1.569	-3.384	0.000
z	0.000	0.000	4.059

Polar
3z²-r²	8.118
x²-y²	1.806
xy	1.569
xz	0.000
yz	0.000

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

	x	y	z
x	8.251	-2.150	0.000
y	-2.150	8.517	0.000
z	0.000	0.000	5.685

<r²> (average value of r²) Å²

<r²>	241.537
(<r²>)^1/2	15.541

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-323.584671
Energy at 298.15K	-323.593654
HF Energy	-323.584671
Nuclear repulsion energy	243.223756

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3018	28.07
2	A	3135	3010	42.37
3	A	3125	3000	22.69
4	A	3101	2977	12.79
5	A	3064	2942	32.69
6	A	3061	2938	17.27
7	A	3059	2937	16.39
8	A	1816	1744	260.44
9	A	1507	1447	9.37
10	A	1499	1440	10.38
11	A	1485	1426	2.43
12	A	1478	1419	2.92
13	A	1418	1361	7.65
14	A	1403	1347	8.46
15	A	1378	1323	1.03
16	A	1307	1255	5.87
17	A	1295	1243	9.61
18	A	1188	1140	9.76
19	A	1123	1078	13.37
20	A	1105	1061	26.96
21	A	1019	978	7.47
22	A	934	897	111.02
23	A	890	854	1.37
24	A	853	819	345.25
25	A	782	751	26.03
26	A	626	601	35.13
27	A	455	437	6.74
28	A	381	366	2.96
29	A	278	267	0.68
30	A	239	229	0.80
31	A	181	174	0.61
32	A	101	97	1.04
33	A	40	38	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23233.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 22306.1 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 B1B95/6-311G**

A	B	C
0.25546	0.06960	0.05950

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.165	-0.922	0.181
C2	-1.750	0.456	-0.311
C3	-0.407	0.895	0.222
O4	0.569	-0.026	-0.288
N5	1.784	0.206	0.310
O6	2.554	-0.554	-0.142
H7	-3.140	-1.200	-0.217
H8	-2.229	-0.945	1.271
H9	-1.443	-1.675	-0.130
H10	-1.715	0.474	-1.402
H11	-2.484	1.206	-0.005
H12	-0.148	1.900	-0.114
H13	-0.379	0.865	1.313

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5209	2.5285	2.9146	4.1085	4.7445	1.0897	1.0915	1.0890	2.1581	2.1598	3.4812	2.7677
C2	1.5209		1.5100	2.3686	3.5969	4.4248	2.1644	2.1665	2.1611	1.0917	1.0926	2.1660	2.1637
C3	2.5285	1.5100		1.4357	2.2986	3.3171	3.4717	2.7938	2.7936	2.1267	2.1122	1.0906	1.0916
O4	2.9146	2.3686	1.4357		1.3743	2.0599	3.8910	3.3318	2.6060	2.5892	3.3040	2.0625	2.0627
N5	4.1085	3.5969	2.2986	1.3743		1.1730	5.1479	4.2833	3.7608	3.9043	4.3947	2.6041	2.4732
O6	4.7445	4.4248	3.3171	2.0599	1.1730		5.7315	5.0026	4.1515	4.5683	5.3387	3.6504	3.5685
H7	1.0897	2.1644	3.4717	3.8910	5.1479	5.7315		1.7632	1.7647	2.4978	2.5031	4.3101	3.7718
H8	1.0915	2.1665	2.7938	3.3318	4.2833	5.0026	1.7632		1.7645	3.0693	2.5142	3.7871	2.5881
H9	1.0890	2.1611	2.7936	2.6060	3.7608	4.1515	1.7647	1.7645		2.5120	3.0662	3.8027	3.1088
H10	2.1581	1.0917	2.1267	2.5892	3.9043	4.5683	2.4978	3.0693	2.5120		1.7542	2.4794	3.0502
H11	2.1598	1.0926	2.1122	3.3040	4.3947	5.3387	2.5031	2.5142	3.0662	1.7542		2.4395	2.5067
H12	3.4812	2.1660	1.0906	2.0625	2.6041	3.6504	4.3101	3.7871	3.8027	2.4794	2.4395		1.7775
H13	2.7677	2.1637	1.0916	2.0627	2.4732	3.5685	3.7718	2.5881	3.1088	3.0502	2.5067	1.7775

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	113.067	C1	C2	H10	110.310
C1	C2	H11	110.385	C2	C1	H7	110.927
C2	C1	H8	110.991	C2	C1	H9	110.702
C2	C3	O4	107.017	C2	C3	H12	111.773
C2	C3	H13	111.535	C3	C2	H10	108.586
C3	C2	H11	107.408	C3	O4	N5	109.749
O4	C3	H12	108.682	O4	C3	H13	108.640
O4	N5	O6	107.666	H7	C1	H8	107.875
H7	C1	H9	108.183	H8	C1	H9	108.041
H10	C2	H11	106.849	H12	C3	H13	109.090

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	-0.272
3	C	-0.068
4	O	-0.274
5	N	0.205
6	O	-0.182
7	H	0.130
8	H	0.124
9	H	0.133
10	H	0.144
11	H	0.132
12	H	0.145
13	H	0.135

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

	x	y	z	Total
	2.355	-0.865	0.770	2.625
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.451	0.477	-0.703
y	0.477	-34.756	-0.859
z	-0.703	-0.859	-36.941

Traceless
	x	y	z
x	-2.603	0.477	-0.703
y	0.477	2.940	-0.859
z	-0.703	-0.859	-0.337

Polar
3z²-r²	-0.674
x²-y²	-3.696
xy	0.477
xz	-0.703
yz	-0.859

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

	x	y	z
x	9.198	-1.076	-0.004
y	-1.076	6.960	-0.041
z	-0.004	-0.041	6.035

<r²> (average value of r²) Å²

<r²>	191.303
(<r²>)^1/2	13.831

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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