CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-399.049964
Energy at 298.15K	-399.062342
HF Energy	-399.049964
Nuclear repulsion energy	401.320914

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3512	50.98
2	A	3447	3383	5.21
3	A	3087	3029	13.29
4	A	3071	3013	5.64
5	A	3039	2982	28.39
6	A	3032	2975	22.44
7	A	3020	2964	11.43
8	A	2968	2912	15.31
9	A	2854	2801	72.74
10	A	1835	1801	204.52
11	A	1477	1450	2.42
12	A	1464	1436	9.57
13	A	1444	1417	1.96
14	A	1411	1385	25.98
15	A	1357	1332	40.35
16	A	1331	1306	5.58
17	A	1297	1273	11.86
18	A	1279	1255	8.70
19	A	1269	1246	2.57
20	A	1222	1199	4.41
21	A	1212	1189	4.14
22	A	1195	1172	22.24
23	A	1169	1147	12.76
24	A	1144	1122	159.23
25	A	1136	1115	42.22
26	A	1080	1060	1.03
27	A	1069	1049	1.01
28	A	1007	988	7.02
29	A	967	949	4.84
30	A	939	921	3.82
31	A	910	893	3.90
32	A	885	868	70.75
33	A	836	820	29.25
34	A	778	763	4.47
35	A	744	730	46.40
36	A	685	672	111.37
37	A	606	595	37.09
38	A	581	570	15.24
39	A	506	496	35.71
40	A	486	477	19.17
41	A	353	346	2.44
42	A	260	255	3.00
43	A	192	189	0.19
44	A	73	71	0.23
45	A	52	51	1.87

Unscaled Zero Point Vibrational Energy (zpe) 31172.6 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 30589.7 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*

A	B	C
0.11987	0.05946	0.04780

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.148	0.810
C2	0.899	1.247	0.327
C3	1.969	0.499	-0.484
C4	1.444	-0.928	-0.567
N5	0.722	-1.065	0.681
C6	-1.334	0.172	0.009
O7	-1.883	1.163	-0.415
O8	-1.811	-1.074	-0.164
H9	-0.350	0.301	1.865
H10	1.341	1.774	1.185
H11	0.337	1.983	-0.270
H12	2.935	0.515	0.045
H13	2.121	0.937	-1.483
H14	2.248	-1.680	-0.633
H15	0.793	-1.041	-1.465
H16	0.128	-1.898	0.711
H17	-2.649	-0.974	-0.663

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5273	2.4204	2.2962	1.4410	1.5175	2.4302	2.3574	1.1082	2.1702	2.1633	3.0990	3.2516	3.2688	2.7008	2.0559	3.1954
C2	1.5273		1.5374	2.4137	2.3455	2.4985	2.8795	3.6007	2.1950	1.1002	1.1014	2.1822	2.2053	3.3631	2.9081	3.2610	4.3014
C3	2.4204	1.5374		1.5229	2.3152	3.3564	3.9094	4.1065	3.3068	2.1921	2.2162	1.1014	1.1010	2.2020	2.1723	3.2508	4.8513
C4	2.2962	2.4137	1.5229		1.4486	3.0428	3.9318	3.2823	3.2621	3.2221	3.1279	2.1638	2.1854	1.1031	1.1151	2.0756	4.0944
N5	1.4410	2.3455	2.3152	1.4486		2.4916	3.5984	2.6698	2.1013	2.9495	3.2158	2.7928	3.2632	2.1060	2.1480	1.0239	3.6305
C6	1.5175	2.4985	3.3564	3.0428	2.4916		1.2098	1.3444	2.1044	3.3332	2.4802	4.2833	3.8406	4.0833	2.8581	2.6295	1.8695
O7	2.4302	2.8795	3.9094	3.9318	3.5984	1.2098		2.2518	2.8790	3.6505	2.3704	4.8827	4.1494	5.0191	3.6218	3.8315	2.2845
O8	2.3574	3.6007	4.1065	3.2823	2.6698	1.3444	2.2518		2.8531	4.4572	3.7368	5.0089	4.6084	4.1301	2.9105	2.2810	0.9810
H9	1.1082	2.1950	3.3068	3.2621	2.1013	2.1044	2.8790	2.8531		2.3439	2.8031	3.7612	4.2087	4.1127	3.7678	2.5290	3.6477
H10	2.1702	1.1002	2.1921	3.2221	2.9495	3.3332	3.6505	4.4572	2.3439		1.7802	2.3287	2.9020	4.0077	3.9051	3.8970	5.1863
H11	2.1633	1.1014	2.2162	3.1279	3.2158	2.4802	2.3704	3.7368	2.8031	1.7802		3.0005	2.3967	4.1472	3.2828	4.0085	4.2209
H12	3.0990	2.1822	1.1014	2.1638	2.7928	4.2833	4.8827	5.0089	3.7612	2.3287	3.0005		1.7821	2.3987	3.0486	3.7617	5.8229
H13	3.2516	2.2053	1.1010	2.1854	3.2632	3.8406	4.1494	4.6084	4.2087	2.9020	2.3967	1.7821		2.7549	2.3827	4.1020	5.2038
H14	3.2688	3.3631	2.2020	1.1031	2.1060	4.0833	5.0191	4.1301	4.1127	4.0077	4.1472	2.3987	2.7549		1.7939	2.5200	4.9476
H15	2.7008	2.9081	2.1723	1.1151	2.1480	2.8581	3.6218	2.9105	3.7678	3.9051	3.2828	3.0486	2.3827	1.7939		2.4322	3.5348
H16	2.0559	3.2610	3.2508	2.0756	1.0239	2.6295	3.8315	2.2810	2.5290	3.8970	4.0085	3.7617	4.1020	2.5200	2.4322		3.2332
H17	3.1954	4.3014	4.8513	4.0944	3.6305	1.8695	2.2845	0.9810	3.6477	5.1863	4.2209	5.8229	5.2038	4.9476	3.5348	3.2332

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.327	C1	C2	H10	110.312
C1	C2	H11	109.697	C1	N5	C4	105.239
C1	N5	H16	111.923	C1	C6	O7	125.639
C1	C6	O8	110.767	C2	C1	N5	104.368
C2	C1	C6	110.286	C2	C1	H9	111.806
C2	C3	C4	104.131	C2	C3	H12	110.490
C2	C3	H13	112.358	C3	C2	H10	111.350
C3	C2	H11	113.216	C3	C4	N5	102.334
C3	C4	H14	113.000	C3	C4	H15	109.900
C4	C3	H12	110.045	C4	C3	H13	111.778
C4	N5	H16	113.046	N5	C1	C6	114.714
N5	C1	H9	110.352	N5	C4	H14	110.515
N5	C4	H15	113.185	C6	C1	H9	105.472
C6	O8	H17	105.960	O7	C6	O8	123.591
H10	C2	H11	107.916	H12	C3	H13	108.029
H14	C4	H15	107.943

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.123
2	C	-0.346
3	C	-0.323
4	C	-0.224
5	N	-0.501
6	C	0.451
7	O	-0.397
8	O	-0.527
9	H	0.202
10	H	0.178
11	H	0.198
12	H	0.180
13	H	0.170
14	H	0.174
15	H	0.143
16	H	0.325
17	H	0.419

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

	x	y	z	Total
	-0.208	-1.367	-0.412	1.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.306	5.866	-0.966
y	5.866	-48.701	2.640
z	-0.966	2.640	-46.877

Traceless
	x	y	z
x	2.483	5.866	-0.966
y	5.866	-2.609	2.640
z	-0.966	2.640	0.127

Polar
3z²-r²	0.253
x²-y²	3.395
xy	5.866
xz	-0.966
yz	2.640

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

	x	y	z
x	10.145	0.072	0.186
y	0.072	9.504	0.212
z	0.186	0.212	7.995

<r²> (average value of r²) Å²

<r²>	251.033
(<r²>)^1/2	15.844

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: LSDA/6-31G*

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*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)