CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-395.877527
Energy at 298.15K	-395.889306
HF Energy	-395.877527
Nuclear repulsion energy	388.878997

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3311	12.63
2	A	3583	3171	0.82
3	A	3499	3096	0.62
4	A	3490	3088	0.47
5	A	3440	3045	3.98
6	A	3384	2995	1.53
7	A	3377	2988	0.99
8	A	3358	2972	1.56
9	A	3303	2923	12.38
10	A	1897	1679	57.40
11	A	1682	1488	1.94
12	A	1670	1478	2.60
13	A	1658	1467	0.92
14	A	1552	1373	3.94
15	A	1486	1315	5.92
16	A	1472	1303	10.41
17	A	1456	1288	12.33
18	A	1436	1271	1.04
19	A	1399	1238	4.80
20	A	1369	1212	8.03
21	A	1350	1195	3.25
22	A	1318	1166	4.42
23	A	1261	1116	6.76
24	A	1228	1087	22.29
25	A	1208	1069	108.65
26	A	1185	1048	3.53
27	A	1165	1031	1.49
28	A	1094	968	11.99
29	A	1033	914	2.39
30	A	997	882	3.97
31	A	993	878	0.82
32	A	951	841	27.00
33	A	874	773	3.60
34	A	810	717	2.13
35	A	748	662	10.42
36	A	651	576	34.81
37	A	624	552	53.44
38	A	579	512	23.32
39	A	514	455	9.26
40	A	444	393	20.14
41	A	301	266	4.81
42	A	219	193	2.05
43	A	159	141	0.49
44	A	66	58	0.46
45	A	43	38	0.44

Unscaled Zero Point Vibrational Energy (zpe) 34031.0 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 30117.4 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/STO-3G

A	B	C
0.11317	0.05498	0.04469

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.139	0.818
C2	0.930	1.265	0.350
C3	2.039	0.530	-0.474
C4	1.536	-0.936	-0.589
N5	0.756	-1.102	0.667
C6	-1.396	0.181	-0.003
O7	-1.968	1.203	-0.428
O8	-1.898	-1.114	-0.151
H9	-0.342	0.272	1.880
H10	1.364	1.775	1.222
H11	0.388	2.017	-0.244
H12	2.994	0.556	0.070
H13	2.200	0.989	-1.460
H14	2.356	-1.674	-0.641
H15	0.920	-1.052	-1.509
H16	0.159	-1.961	0.669
H17	-2.775	-0.995	-0.645

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5619	2.4836	2.3743	1.4844	1.5814	2.5259	2.4373	1.1103	2.1975	2.2007	3.1579	3.3101	3.3443	2.7870	2.1153	3.2977
C2	1.5619		1.5655	2.4694	2.3945	2.5907	3.0006	3.7295	2.2235	1.0992	1.1007	2.2007	2.2290	3.4146	2.9712	3.3328	4.4521
C3	2.4836	1.5655		1.5548	2.3688	3.4851	4.0630	4.2788	3.3580	2.2094	2.2335	1.0996	1.0999	2.2334	2.1969	3.3238	5.0521
C4	2.3743	2.4694	1.5548		1.4877	3.1921	4.1080	3.4661	3.3291	3.2654	3.1869	2.1884	2.2152	1.1047	1.1128	2.1281	4.3108
N5	1.4844	2.3945	2.3688	1.4877		2.5932	3.7318	2.7768	2.1362	2.9927	3.2694	2.8485	3.3138	2.1446	2.1827	1.0463	3.7676
C6	1.5814	2.5907	3.4851	3.1921	2.5932		1.2458	1.3965	2.1599	3.4153	2.5714	4.4071	3.9636	4.2344	3.0258	2.7313	1.9221
O7	2.5259	3.0006	4.0630	4.1080	3.7318	1.2458		2.3347	2.9726	3.7617	2.4987	5.0284	4.2985	5.1980	3.8201	3.9673	2.3515
O8	2.4373	3.7295	4.2788	3.4661	2.7768	1.3965	2.3347		2.9098	4.5690	3.8775	5.1740	4.7884	4.3188	3.1291	2.3710	1.0135
H9	1.1103	2.2235	3.3580	3.3291	2.1362	2.1599	2.9726	2.9098		2.3675	2.8441	3.8058	4.2583	4.1740	3.8512	2.5894	3.7284
H10	2.1975	1.0992	2.2094	3.2654	2.9927	3.4153	3.7617	4.5690	2.3675		1.7779	2.3385	2.9173	4.0440	3.9559	3.9650	5.3189
H11	2.2007	1.1007	2.2335	3.1869	3.2694	2.5714	2.4987	3.8775	2.8441	1.7779		3.0042	2.4120	4.2017	3.3614	4.0878	4.3852
H12	3.1579	2.2007	1.0996	2.1884	2.8485	4.4071	5.0284	5.1740	3.8058	2.3385	3.0042		1.7783	2.4263	3.0629	3.8382	6.0161
H13	3.3101	2.2290	1.0999	2.2152	3.3138	3.9636	4.2985	4.7884	4.2583	2.9173	2.4120	1.7783		2.7909	2.4093	4.1717	5.4167
H14	3.3443	3.4146	2.2334	1.1047	2.1446	4.2344	5.1980	4.3188	4.1740	4.0440	4.2017	2.4263	2.7909		1.7897	2.5740	5.1753
H15	2.7870	2.9712	2.1969	1.1128	2.1827	3.0258	3.8201	3.1291	3.8512	3.9559	3.3614	3.0629	2.4093	1.7897		2.4800	3.7946
H16	2.1153	3.3328	3.3238	2.1281	1.0463	2.7313	3.9673	2.3710	2.5894	3.9650	4.0878	3.8382	4.1717	2.5740	2.4800		3.3567
H17	3.2977	4.4521	5.0521	4.3108	3.7676	1.9221	2.3515	1.0135	3.7284	5.3189	4.3852	6.0161	5.4167	5.1753	3.7946	3.3567

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.150	C1	C2	H10	110.125
C1	C2	H11	110.291	C1	N5	C4	106.038
C1	N5	H16	112.246	C1	C6	O7	126.204
C1	C6	O8	109.705	C2	C1	N5	103.606
C2	C1	C6	111.016	C2	C1	H9	111.507
C2	C3	C4	104.638	C2	C3	H12	110.107
C2	C3	H13	112.322	C3	C2	H10	110.802
C3	C2	H11	112.641	C3	C4	N5	102.235
C3	C4	H14	113.148	C3	C4	H15	109.778
C4	C3	H12	109.882	C4	C3	H13	111.977
C4	N5	H16	113.084	N5	C1	C6	115.485
N5	C1	H9	109.994	N5	C4	H14	110.773
N5	C4	H15	113.349	C6	C1	H9	105.382
C6	O8	H17	104.673	O7	C6	O8	124.058
H10	C2	H11	107.837	H12	C3	H13	107.904
H14	C4	H15	107.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.015
2	C	-0.147
3	C	-0.142
4	C	-0.078
5	N	-0.300
6	C	0.190
7	O	-0.219
8	O	-0.229
9	H	0.090
10	H	0.082
11	H	0.087
12	H	0.082
13	H	0.078
14	H	0.082
15	H	0.063
16	H	0.167
17	H	0.207

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

	x	y	z	Total
	-0.742	-0.312	-0.967	1.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.908	3.955	-0.774
y	3.955	-46.935	3.672
z	-0.774	3.672	-43.817

Traceless
	x	y	z
x	4.468	3.955	-0.774
y	3.955	-4.572	3.672
z	-0.774	3.672	0.104

Polar
3z²-r²	0.209
x²-y²	6.027
xy	3.955
xz	-0.774
yz	3.672

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

	x	y	z
x	6.037	0.180	0.301
y	0.180	5.491	0.011
z	0.301	0.011	4.264

<r²> (average value of r²) Å²

<r²>	264.421
(<r²>)^1/2	16.261

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3PW91/STO-3G

States and conformations

	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 C5H9NO2 (Proline)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)