CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-399.084764
Energy at 298.15K	-399.097149
HF Energy	-399.084764
Nuclear repulsion energy	402.184145

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 LSDA/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3577	58.49
2	A	3474	3419	7.74
3	A	3080	3030	10.82
4	A	3063	3014	4.56
5	A	3027	2979	24.54
6	A	3022	2973	23.57
7	A	3010	2962	9.20
8	A	2956	2908	14.37
9	A	2848	2802	64.08
10	A	1830	1801	201.09
11	A	1443	1420	1.73
12	A	1429	1406	9.54
13	A	1410	1388	1.55
14	A	1394	1372	25.20
15	A	1347	1326	42.08
16	A	1314	1293	4.53
17	A	1278	1258	10.82
18	A	1263	1243	7.59
19	A	1253	1233	2.85
20	A	1205	1186	2.72
21	A	1199	1180	6.75
22	A	1182	1164	19.95
23	A	1154	1136	8.83
24	A	1130	1112	43.92
25	A	1125	1107	143.62
26	A	1068	1051	0.76
27	A	1060	1043	0.48
28	A	1004	988	6.74
29	A	963	948	4.33
30	A	935	920	2.60
31	A	901	887	4.13
32	A	873	859	58.36
33	A	829	815	26.99
34	A	772	759	5.85
35	A	739	727	41.59
36	A	676	665	97.25
37	A	603	594	35.19
38	A	577	567	12.77
39	A	506	498	34.87
40	A	486	478	17.29
41	A	353	347	1.98
42	A	260	256	2.96
43	A	192	189	0.14
44	A	75	74	0.20
45	A	50	49	1.95

Unscaled Zero Point Vibrational Energy (zpe) 30996.2 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 30500.2 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 LSDA/6-31G(2df,p)

A	B	C
0.12021	0.05977	0.04804

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.150	0.811
C2	0.895	1.247	0.324
C3	1.963	0.498	-0.486
C4	1.438	-0.928	-0.564
N5	0.719	-1.062	0.684
C6	-1.333	0.172	0.013
O7	-1.875	1.158	-0.415
O8	-1.800	-1.072	-0.167
H9	-0.353	0.307	1.863
H10	1.337	1.777	1.178
H11	0.329	1.977	-0.273
H12	2.929	0.516	0.041
H13	2.113	0.934	-1.484
H14	2.240	-1.680	-0.632
H15	0.784	-1.043	-1.459
H16	0.124	-1.891	0.716
H17	-2.632	-0.974	-0.669

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5250	2.4169	2.2927	1.4389	1.5142	2.4216	2.3505	1.1070	2.1675	2.1579	3.0950	3.2472	3.2650	2.6953	2.0505	3.1839
C2	1.5250		1.5359	2.4113	2.3433	2.4927	2.8678	3.5884	2.1926	1.0988	1.1001	2.1801	2.2026	3.3604	2.9037	3.2548	4.2839
C3	2.4169	1.5359		1.5216	2.3131	3.3495	3.8950	4.0899	3.3043	2.1907	2.2148	1.1001	1.0995	2.2005	2.1700	3.2454	4.8283
C4	2.2927	2.4113	1.5216		1.4468	3.0365	3.9176	3.2655	3.2595	3.2198	3.1236	2.1620	2.1838	1.1019	1.1137	2.0715	4.0711
N5	1.4389	2.3433	2.3131	1.4468		2.4865	3.5867	2.6591	2.1008	2.9479	3.2105	2.7907	3.2601	2.1044	2.1440	1.0208	3.6143
C6	1.5142	2.4927	3.3495	3.0365	2.4865		1.2039	1.3405	2.0981	3.3264	2.4707	4.2757	3.8334	4.0760	2.8503	2.6219	1.8615
O7	2.4216	2.8678	3.8950	3.9176	3.5867	1.2039		2.2443	2.8693	3.6388	2.3558	4.8679	4.1345	5.0036	3.6059	3.8176	2.2765
O8	2.3505	3.5884	4.0899	3.2655	2.6591	1.3405	2.2443		2.8492	4.4463	3.7204	4.9927	4.5900	4.1124	2.8896	2.2706	0.9758
H9	1.1070	2.1926	3.3043	3.2595	2.1008	2.0981	2.8693	2.8492		2.3424	2.7961	3.7595	4.2043	4.1108	3.7617	2.5254	3.6394
H10	2.1675	1.0988	2.1907	3.2198	2.9479	3.3264	3.6388	4.4463	2.3424		1.7782	2.3280	2.8985	4.0061	3.9004	3.8917	5.1705
H11	2.1579	1.1001	2.2148	3.1236	3.2105	2.4707	2.3558	3.7204	2.7961	1.7782		2.9989	2.3954	4.1426	3.2764	3.9984	4.1994
H12	3.0950	2.1801	1.1001	2.1620	2.7907	4.2757	4.8679	4.9927	3.7595	2.3280	2.9989		1.7791	2.3979	3.0456	3.7570	5.8002
H13	3.2472	2.2026	1.0995	2.1838	3.2601	3.8334	4.1345	4.5900	4.2043	2.8985	2.3954	1.7791		2.7526	2.3816	4.0957	5.1784
H14	3.2650	3.3604	2.2005	1.1019	2.1044	4.0760	5.0036	4.1124	4.1108	4.0061	4.1426	2.3979	2.7526		1.7917	2.5173	4.9229
H15	2.6953	2.9037	2.1700	1.1137	2.1440	2.8503	3.6059	2.8896	3.7617	3.9004	3.2764	3.0456	2.3816	1.7917		2.4258	3.5069
H16	2.0505	3.2548	3.2454	2.0715	1.0208	2.6219	3.8176	2.2706	2.5254	3.8917	3.9984	3.7570	4.0957	2.5173	2.4258		3.2176
H17	3.1839	4.2839	4.8283	4.0711	3.6143	1.8615	2.2765	0.9758	3.6394	5.1705	4.1994	5.8002	5.1784	4.9229	3.5069	3.2176

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.299	C1	C2	H10	110.349
C1	C2	H11	109.515	C1	N5	C4	105.217
C1	N5	H16	111.827	C1	C6	O7	125.594
C1	C6	O8	110.704	C2	C1	N5	104.451
C2	C1	C6	110.205	C2	C1	H9	111.846
C2	C3	C4	104.115	C2	C3	H12	110.507
C2	C3	H13	112.341	C3	C2	H10	111.427
C3	C2	H11	113.285	C3	C4	N5	102.351
C3	C4	H14	113.045	C3	C4	H15	109.889
C4	C3	H12	110.067	C4	C3	H13	111.837
C4	N5	H16	113.034	N5	C1	C6	114.683
N5	C1	H9	110.536	N5	C4	H14	110.585
N5	C4	H15	113.078	C6	C1	H9	105.286
C6	O8	H17	105.886	O7	C6	O8	123.701
H10	C2	H11	107.936	H12	C3	H13	107.968
H14	C4	H15	107.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	-0.283
3	C	-0.250
4	C	-0.258
5	N	-0.235
6	C	0.317
7	O	-0.293
8	O	-0.347
9	H	0.145
10	H	0.140
11	H	0.158
12	H	0.142
13	H	0.134
14	H	0.133
15	H	0.108
16	H	0.250
17	H	0.321

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

	x	y	z	Total
	-0.098	-1.395	-0.341	1.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.476	5.716	-0.838
y	5.716	-48.523	2.421
z	-0.838	2.421	-46.676

Traceless
	x	y	z
x	2.124	5.716	-0.838
y	5.716	-2.448	2.421
z	-0.838	2.421	0.324

Polar
3z²-r²	0.648
x²-y²	3.048
xy	5.716
xz	-0.838
yz	2.421

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

	x	y	z
x	10.640	0.113	0.116
y	0.113	9.842	0.242
z	0.116	0.242	8.386

<r²> (average value of r²) Å²

<r²>	249.961
(<r²>)^1/2	15.810

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: LSDA/6-31G(2df,p)

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: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)