Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-319.421389
Energy at 298.15K
HF Energy	-319.421389
Nuclear repulsion energy	228.040339

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)
1	A'	3536	3108	0.52
2	A'	3396	2985	1.44
3	A'	3361	2954	1.42
4	A'	3333	2929	4.74
5	A'	1708	1501	3.40
6	A'	1697	1491	31.01
7	A'	1683	1479	1.80
8	A'	1664	1463	7.81
9	A'	1594	1401	0.41
10	A'	1535	1350	11.00
11	A'	1424	1251	40.63
12	A'	1255	1103	1.35
13	A'	1171	1029	13.19
14	A'	1153	1013	6.58
15	A'	1105	971	194.58
16	A'	1000	879	1.79
17	A'	640	562	0.10
18	A'	401	352	1.31
19	A'	361	317	0.28
20	A'	156	137	0.20
21	A"	3535	3107	1.36
22	A"	3504	3080	0.48
23	A"	3443	3026	3.21
24	A"	1700	1494	4.99
25	A"	1424	1252	0.04
26	A"	1359	1194	0.55
27	A"	1234	1085	0.89
28	A"	970	852	1.78
29	A"	811	713	4.66
30	A"	236	207	0.01
31	A"	198	174	0.89
32	A"	87	77	0.39
33	A"	27i	24i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 25322.3 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 22255.8 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 mPW1PW91/STO-3G

A	B	C
0.67250	0.04338	0.04173

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.912	2.282	0.000
C2	-1.536	0.784	0.000
C3	0.000	0.580	0.000
O4	0.249	-0.879	0.000
N5	1.718	-1.038	0.000
O6	1.963	-2.278	0.000
H7	-3.003	2.401	0.000
H8	-1.510	2.784	0.890
H9	-1.510	2.784	-0.890
H10	-1.961	0.291	-0.888
H11	-1.961	0.291	0.888
H12	0.453	1.047	0.897
H13	0.453	1.047	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5446	2.5597	3.8297	4.9197	5.9837	1.0973	1.0977	1.0977	2.1807	2.1807	2.8152	2.8152
C2	1.5446		1.5498	2.4405	3.7302	4.6495	2.1823	2.1893	2.1893	1.1007	1.1007	2.1985	2.1985
C3	2.5597	1.5498		1.4806	2.3606	3.4669	3.5113	2.8161	2.8161	2.1719	2.1719	1.1083	1.1083
O4	3.8297	2.4405	1.4806		1.4775	2.2115	4.6187	4.1605	4.1605	2.6541	2.6541	2.1346	2.1346
N5	4.9197	3.7302	2.3606	1.4775		1.2633	5.8406	5.0821	5.0821	4.0116	4.0116	2.5986	2.5986
O6	5.9837	4.6495	3.4669	2.2115	1.2633		6.8219	6.2029	6.2029	4.7731	4.7731	3.7597	3.7597
H7	1.0973	2.1823	3.5113	4.6187	5.8406	6.8219		1.7794	1.7794	2.5144	2.5144	3.8186	3.8186
H8	1.0977	2.1893	2.8161	4.1605	5.0821	6.2029	1.7794		1.7799	3.0949	2.5334	2.6220	3.1731
H9	1.0977	2.1893	2.8161	4.1605	5.0821	6.2029	1.7794	1.7799		2.5334	3.0949	3.1731	2.6220
H10	2.1807	1.1007	2.1719	2.6541	4.0116	4.7731	2.5144	3.0949	2.5334		1.7758	3.0962	2.5298
H11	2.1807	1.1007	2.1719	2.6541	4.0116	4.7731	2.5144	2.5334	3.0949	1.7758		2.5298	3.0962
H12	2.8152	2.1985	1.1083	2.1346	2.5986	3.7597	3.8186	2.6220	3.1731	3.0962	2.5298		1.7944
H13	2.8152	2.1985	1.1083	2.1346	2.5986	3.7597	3.8186	3.1731	2.6220	2.5298	3.0962	1.7944

More geometry information

Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.624		C1	C2	H10	109.918
C1	C2	H11	109.918		C2	C1	H7	110.236
C2	C1	H8	110.770		C2	C1	H9	110.770
C2	C3	O4	107.266		C2	C3	H12	110.498
C2	C3	H13	110.498		C3	C2	H10	108.870
C3	C2	H11	108.870		C3	O4	N5	105.881
O4	C3	H12	110.248		O4	C3	H13	110.248
O4	N5	O6	107.326		H7	C1	H8	108.323
H7	C1	H9	108.323		H8	C1	H9	108.337
H10	C2	H11	107.542		H12	C3	H13	108.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.231
2	C	-0.141
3	C	-0.053
4	O	-0.117
5	N	0.040
6	O	-0.084
7	H	0.084
8	H	0.080
9	H	0.080
10	H	0.085
11	H	0.085
12	H	0.087
13	H	0.087

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

	x	y	z	Total
	-1.191	1.760	0.000	2.125
CHELPG
AIM

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -35.039 1.195 0.000 y 1.195 -35.411 0.000 z 0.000 0.000 -31.814

Traceless   x y z x -1.426 1.195 0.000 y 1.195 -1.985 0.000 z 0.000 0.000 3.411

Polar 3z2-r2 6.822 x2-y2 0.373 xy 1.195 xz 0.000 yz 0.000

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

	x	y	z
x	4.580	-1.789	0.000
y	-1.789	4.915	0.000
z	0.000	0.000	2.684

<r²> (averge value of r²) Ų

<r2>	251.640
(<r2>)1/2	15.863

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-319.421290
Energy at 298.15K
HF Energy	-319.421290
Nuclear repulsion energy	231.954600

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 mPW1PW91/STO-3G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/STO-3G

A	B	C
0.67250	0.04338	0.04173

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.251	-0.925	0.200
C2	-1.814	0.461	-0.322
C3	-0.423	0.896	0.212
O4	0.573	-0.062	-0.311
N5	1.844	0.251	0.336
O6	2.679	-0.566	-0.143
H7	-3.242	-1.188	-0.192
H8	-2.303	-0.931	1.297
H9	-1.538	-1.699	-0.116
H10	-1.787	0.459	-1.423
H11	-2.547	1.225	-0.017
H12	-0.177	1.922	-0.134
H13	-0.407	0.891	1.322

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5442	2.5802	2.9968	4.2626	4.9543	1.0981	1.0984	1.0982	2.1827	2.1820	3.5387	2.8214
C2	1.5442		1.5519	2.4437	3.7225	4.6118	2.1856	2.1901	2.1872	1.1017	1.1022	2.2024	2.2062
C3	2.5802	1.5519		1.4775	2.3601	3.4472	3.5291	2.8370	2.8432	2.1739	2.1618	1.1110	1.1104
O4	2.9968	2.4437	1.4775		1.4601	2.1715	3.9801	3.4078	2.6787	2.6607	3.3882	2.1285	2.1300
N5	4.2626	3.7225	2.3601	1.4601		1.2627	5.3124	4.4178	3.9300	4.0404	4.5118	2.6642	2.5394
O6	4.9543	4.6118	3.4472	2.1715	1.2627		5.9538	5.1984	4.3662	4.7573	5.5258	3.7875	3.7139
H7	1.0981	2.1856	3.5291	3.9801	5.3124	5.9538		1.7791	1.7810	2.5189	2.5177	4.3676	3.8284
H8	1.0984	2.1901	2.8370	3.4078	4.4178	5.1984	1.7791		1.7805	3.0976	2.5371	3.8355	2.6299
H9	1.0982	2.1872	2.8432	2.6787	3.9300	4.3662	1.7810	1.7805		2.5352	3.0953	3.8687	3.1712
H10	2.1827	1.1017	2.1739	2.6607	4.0404	4.7573	2.5189	3.0976	2.5352		1.7725	2.5291	3.1031
H11	2.1820	1.1022	2.1618	3.3882	4.5118	5.5258	2.5177	2.5371	3.0953	1.7725		2.4735	2.5468
H12	3.5387	2.2024	1.1110	2.1285	2.6642	3.7875	4.3676	3.8355	3.8687	2.5291	2.4735		1.7994
H13	2.8214	2.2062	1.1104	2.1300	2.5394	3.7139	3.8284	2.6299	3.1712	3.1031	2.5468	1.7994

More geometry information

Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.892		C1	C2	H10	110.032
C1	C2	H11	109.951		C2	C1	H7	110.474
C2	C1	H8	110.814		C2	C1	H9	110.601
C2	C3	O4	107.513		C2	C3	H12	110.503
C2	C3	H13	110.830		C3	C2	H10	108.824
C3	C2	H11	107.875		C3	O4	N5	106.912
O4	C3	H12	109.820		O4	C3	H13	109.977
O4	N5	O6	105.553		H7	C1	H8	108.186
H7	C1	H9	108.373		H8	C1	H9	108.306
H10	C2	H11	107.076		H12	C3	H13	108.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.232
2	C	-0.140
3	C	-0.053
4	O	-0.117
5	N	0.039
6	O	-0.085
7	H	0.081
8	H	0.078
9	H	0.086
10	H	0.085
11	H	0.083
12	H	0.088
13	H	0.088

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

	x	y	z	Total
	-1.889	0.807	0.212	2.065
CHELPG
AIM

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -35.842 0.013 -0.233 y 0.013 -32.858 -0.776 z -0.233 -0.776 -32.627

Traceless   x y z x -3.100 0.013 -0.233 y 0.013 1.377 -0.776 z -0.233 -0.776 1.723

Polar 3z2-r2 3.446 x2-y2 -2.984 xy 0.013 xz -0.233 yz -0.776

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

	x	y	z
x	4.580	-1.789	0.000
y	-1.789	4.915	0.000
z	0.000	0.000	2.684

<r²> (averge value of r²) Ų

<r2>	221.242
(<r2>)1/2	14.874