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 B3PW91/6-311G*

	hartrees
Energy at 0K	-323.592746
Energy at 298.15K
HF Energy	-323.592746
Nuclear repulsion energy	234.614883

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3003	33.43
2	A'	3054	2940	47.16
3	A'	3042	2928	32.85
4	A'	3038	2925	6.29
5	A'	1785	1719	249.18
6	A'	1530	1473	16.65
7	A'	1517	1461	1.82
8	A'	1504	1447	1.98
9	A'	1427	1374	20.28
10	A'	1425	1371	5.06
11	A'	1338	1288	6.74
12	A'	1169	1126	5.38
13	A'	1085	1045	28.88
14	A'	1056	1017	4.00
15	A'	936	901	114.73
16	A'	851	819	414.77
17	A'	670	645	55.85
18	A'	388	374	0.12
19	A'	353	340	1.72
20	A'	155	149	0.48
21	A"	3115	2999	85.44
22	A"	3095	2980	2.60
23	A"	3077	2962	2.87
24	A"	1517	1460	10.44
25	A"	1333	1283	0.03
26	A"	1280	1232	0.53
27	A"	1189	1144	0.69
28	A"	899	866	1.43
29	A"	763	734	2.81
30	A"	242	233	0.01
31	A"	215	207	0.79
32	A"	99	95	1.57
33	A"	54i	52i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23104.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 22243.1 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 B3PW91/6-311G*

A	B	C
0.72714	0.04531	0.04369

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.930	2.197	0.000
C2	-1.507	0.732	0.000
C3	0.000	0.578	0.000
O4	0.294	-0.828	0.000
N5	1.686	-1.035	0.000
O6	1.941	-2.177	0.000
H7	-3.019	2.289	0.000
H8	-1.556	2.725	0.883
H9	-1.556	2.725	-0.883
H10	-1.913	0.218	-0.877
H11	-1.913	0.218	0.877
H12	0.446	1.038	0.888
H13	0.446	1.038	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5249	2.5192	3.7547	4.8501	5.8407	1.0926	1.0945	1.0945	2.1645	2.1645	2.7892	2.7892
C2	1.5249		1.5144	2.3825	3.6492	4.5107	2.1703	2.1804	2.1804	1.0951	1.0951	2.1671	2.1671
C3	2.5192	1.5144		1.4364	2.3335	3.3698	3.4699	2.7950	2.7950	2.1355	2.1355	1.0952	1.0952
O4	3.7547	2.3825	1.4364		1.4074	2.1287	4.5486	4.1022	4.1022	2.5958	2.5958	2.0720	2.0720
N5	4.8501	3.6492	2.3335	1.4074		1.1696	5.7607	5.0431	5.0431	3.9113	3.9113	2.5735	2.5735
O6	5.8407	4.5107	3.3698	2.1287	1.1696		6.6739	6.0859	6.0859	4.6220	4.6220	3.6545	3.6545
H7	1.0926	2.1703	3.4699	4.5486	5.7607	6.6739		1.7629	1.7629	2.5057	2.5057	3.7896	3.7896
H8	1.0945	2.1804	2.7950	4.1022	5.0431	6.0859	1.7629		1.7663	3.0838	2.5318	2.6188	3.1615
H9	1.0945	2.1804	2.7950	4.1022	5.0431	6.0859	1.7629	1.7663		2.5318	3.0838	3.1615	2.6188
H10	2.1645	1.0951	2.1355	2.5958	3.9113	4.6220	2.5057	3.0838	2.5318		1.7548	3.0589	2.4981
H11	2.1645	1.0951	2.1355	2.5958	3.9113	4.6220	2.5057	2.5318	3.0838	1.7548		2.4981	3.0589
H12	2.7892	2.1671	1.0952	2.0720	2.5735	3.6545	3.7896	2.6188	3.1615	3.0589	2.4981		1.7762
H13	2.7892	2.1671	1.0952	2.0720	2.5735	3.6545	3.7896	3.1615	2.6188	2.4981	3.0589	1.7762

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	111.960	C1	C2	H10	110.335
C1	C2	H11	110.335	C2	C1	H7	110.943
C2	C1	H8	111.629	C2	C1	H9	111.629
C2	C3	O4	107.658	C2	C3	H12	111.271
C2	C3	H13	111.271	C3	C2	H10	108.775
C3	C2	H11	108.775	C3	O4	N5	110.277
O4	C3	H12	109.119	O4	C3	H13	109.119
O4	N5	O6	111.045	H7	C1	H8	107.422
H7	C1	H9	107.422	H8	C1	H9	107.579
H10	C2	H11	106.491	H12	C3	H13	108.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.663
2	C	-0.471
3	C	-0.201
4	O	-0.278
5	N	0.207
6	O	-0.180
7	H	0.234
8	H	0.223
9	H	0.223
10	H	0.233
11	H	0.233
12	H	0.220
13	H	0.220

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

	x	y	z	Total
	-1.355	2.422	0.000	2.775
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.833	1.550	0.000
y	1.550	-39.647	0.000
z	0.000	0.000	-34.629

Traceless
	x	y	z
x	-0.696	1.550	0.000
y	1.550	-3.415	0.000
z	0.000	0.000	4.111

Polar
3z²-r²	8.221
x²-y²	1.813
xy	1.550
xz	0.000
yz	0.000

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

	x	y	z
x	8.263	-2.181	0.000
y	-2.181	8.510	0.000
z	0.000	0.000	5.634

<r²> (average value of r²) Å²

<r²>	243.808
(<r²>)^1/2	15.614

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-323.594396
Energy at 298.15K	-323.603404
HF Energy	-323.594396
Nuclear repulsion energy	241.335086

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3007	34.07
2	A	3113	2997	48.12
3	A	3103	2987	26.21
4	A	3077	2962	16.93
5	A	3047	2934	31.50
6	A	3042	2929	27.94
7	A	3039	2926	16.74
8	A	1793	1726	268.63
9	A	1520	1463	10.43
10	A	1514	1457	11.33
11	A	1498	1442	3.23
12	A	1488	1433	3.64
13	A	1427	1373	8.76
14	A	1407	1355	10.69
15	A	1386	1334	1.49
16	A	1315	1266	3.61
17	A	1301	1253	9.16
18	A	1191	1147	7.87
19	A	1123	1081	7.78
20	A	1095	1054	24.53
21	A	1016	978	8.62
22	A	936	901	76.12
23	A	884	851	5.41
24	A	838	807	339.47
25	A	780	751	51.06
26	A	613	590	47.04
27	A	454	437	9.45
28	A	381	367	2.21
29	A	282	271	1.09
30	A	242	233	0.86
31	A	183	176	0.51
32	A	111	106	1.05
33	A	55	53	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23187.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 22322.5 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 B3PW91/6-311G*

A	B	C
0.26101	0.06669	0.05773

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.198	-0.917	0.180
C2	-1.758	0.460	-0.311
C3	-0.406	0.891	0.223
O4	0.577	-0.028	-0.289
N5	1.800	0.203	0.311
O6	2.578	-0.556	-0.142
H7	-3.180	-1.180	-0.220
H8	-2.266	-0.944	1.272
H9	-1.491	-1.689	-0.131
H10	-1.725	0.479	-1.406
H11	-2.487	1.220	-0.007
H12	-0.142	1.898	-0.111
H13	-0.375	0.862	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5266	2.5460	2.9515	4.1540	4.8002	1.0929	1.0946	1.0917	2.1654	2.1648	3.4985	2.7890
C2	1.5266		1.5163	2.3858	3.6212	4.4564	2.1723	2.1766	2.1721	1.0951	1.0962	2.1731	2.1733
C3	2.5460	1.5163		1.4402	2.3126	3.3364	3.4902	2.8161	2.8208	2.1358	2.1189	1.0937	1.0943
O4	2.9515	2.3858	1.4402		1.3814	2.0742	3.9308	3.3705	2.6568	2.6090	3.3204	2.0642	2.0679
N5	4.1540	3.6212	2.3126	1.3814		1.1775	5.1962	4.3330	3.8217	3.9307	4.4171	2.6120	2.4854
O6	4.8002	4.4564	3.3364	2.0742	1.1775		5.7925	5.0610	4.2235	4.6027	5.3686	3.6636	3.5859
H7	1.0929	2.1723	3.4902	3.9308	5.1962	5.7925		1.7659	1.7666	2.5054	2.5071	4.3267	3.7946
H8	1.0946	2.1766	2.8161	3.3705	4.3330	5.0610	1.7659		1.7675	3.0809	2.5242	3.8090	2.6156
H9	1.0917	2.1721	2.8208	2.6568	3.8217	4.2235	1.7666	1.7675		2.5257	3.0768	3.8323	3.1379
H10	2.1654	1.0951	2.1358	2.6090	3.9307	4.6027	2.5054	3.0809	2.5257		1.7561	2.4892	3.0624
H11	2.1648	1.0962	2.1189	3.3204	4.4171	5.3686	2.5071	2.5242	3.0768	1.7561		2.4432	2.5176
H12	3.4985	2.1731	1.0937	2.0642	2.6120	3.6636	4.3267	3.8090	3.8323	2.4892	2.4432		1.7794
H13	2.7890	2.1733	1.0943	2.0679	2.4854	3.5859	3.7946	2.6156	3.1379	3.0624	2.5176	1.7794

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	113.586	C1	C2	H10	110.290
C1	C2	H11	110.174	C2	C1	H7	110.970
C2	C1	H8	111.209	C2	C1	H9	111.029
C2	C3	O4	107.576	C2	C3	H12	111.711
C2	C3	H13	111.693	C3	C2	H10	108.670
C3	C2	H11	107.307	C3	O4	N5	110.073
O4	C3	H12	108.331	O4	C3	H13	108.588
O4	N5	O6	108.037	H7	C1	H8	107.654
H7	C1	H9	107.935	H8	C1	H9	107.893
H10	C2	H11	106.529	H12	C3	H13	108.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.663
2	C	-0.446
3	C	-0.240
4	O	-0.264
5	N	0.200
6	O	-0.177
7	H	0.229
8	H	0.220
9	H	0.233
10	H	0.232
11	H	0.221
12	H	0.233
13	H	0.221

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

	x	y	z	Total
	2.317	-0.881	0.770	2.595
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.550	0.457	-0.642
y	0.457	-34.828	-0.756
z	-0.642	-0.756	-37.026

Traceless
	x	y	z
x	-2.623	0.457	-0.642
y	0.457	2.960	-0.756
z	-0.642	-0.756	-0.337

Polar
3z²-r²	-0.674
x²-y²	-3.722
xy	0.457
xz	-0.642
yz	-0.756

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

	x	y	z
x	9.322	-1.122	-0.026
y	-1.122	6.871	-0.034
z	-0.026	-0.034	6.015

<r²> (average value of r²) Å²

<r²>	196.325
(<r²>)^1/2	14.012

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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