CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-75.526979
Energy at 298.15K	-75.539179
HF Energy	-75.526979
Nuclear repulsion energy	214.868183

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3608	54.71
2	A	3533	3412	2.34
3	A	3150	3042	41.23
4	A	3119	3012	29.34
5	A	3094	2988	33.06
6	A	3086	2980	63.36
7	A	3073	2967	25.50
8	A	3044	2939	26.67
9	A	2964	2862	92.23
10	A	1807	1745	262.77
11	A	1529	1477	0.58
12	A	1507	1456	5.54
13	A	1486	1435	0.41
14	A	1441	1392	17.85
15	A	1364	1318	12.89
16	A	1353	1307	9.23
17	A	1320	1275	3.68
18	A	1311	1266	14.13
19	A	1308	1263	2.13
20	A	1250	1208	3.26
21	A	1243	1200	5.78
22	A	1208	1167	14.35
23	A	1194	1153	7.78
24	A	1155	1116	253.77
25	A	1128	1089	22.21
26	A	1089	1051	1.98
27	A	1069	1032	8.06
28	A	983	949	6.58
29	A	949	916	9.27
30	A	919	887	7.16
31	A	906	875	11.69
32	A	887	857	71.25
33	A	827	799	9.12
34	A	759	733	6.43
35	A	738	713	27.16
36	A	663	640	88.43
37	A	615	594	63.14
38	A	582	562	22.32
39	A	490	473	16.66
40	A	486	469	28.47
41	A	343	331	2.71
42	A	251	243	2.74
43	A	167	161	0.48
44	A	44	43	0.18
45	A	30	29	1.85

Unscaled Zero Point Vibrational Energy (zpe) 31598.9 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 30515.1 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 B3LYP/CEP-31G*

A	B	C
0.11480	0.05653	0.04576

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.142	0.801
C2	0.929	1.267	0.335
C3	2.042	0.514	-0.473
C4	1.524	-0.947	-0.571
N5	0.742	-1.091	0.674
C6	-1.382	0.173	-0.005
O7	-1.939	1.181	-0.416
O8	-1.913	-1.076	-0.161
H9	-0.362	0.287	1.852
H10	1.355	1.781	1.209
H11	0.397	2.018	-0.265
H12	2.995	0.535	0.080
H13	2.217	0.960	-1.465
H14	2.337	-1.690	-0.609
H15	0.906	-1.074	-1.489
H16	0.166	-1.935	0.693
H17	-2.764	-0.969	-0.630

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5624	2.4778	2.3544	1.4707	1.5572	2.4757	2.4254	1.1056	2.1976	2.2041	3.1534	3.3083	3.3228	2.7638	2.0901	3.2634
C2	1.5624		1.5684	2.4648	2.3897	2.5787	2.9652	3.7168	2.2193	1.1002	1.0983	2.2066	2.2349	3.4087	2.9681	3.3104	4.4235
C3	2.4778	1.5684		1.5533	2.3630	3.4726	4.0368	4.2749	3.3520	2.2152	2.2384	1.1015	1.1014	2.2280	2.2013	3.2979	5.0325
C4	2.3544	2.4648	1.5533		1.4771	3.1646	4.0668	3.4639	3.3087	3.2617	3.1863	2.1871	2.2172	1.1027	1.1137	2.1016	4.2883
N5	1.4707	2.3897	2.3630	1.4771		2.5632	3.6792	2.7838	2.1228	2.9855	3.2662	2.8411	3.3104	2.1328	2.1695	1.0214	3.7430
C6	1.5572	2.5787	3.4726	3.1646	2.5632		1.2225	1.3668	2.1217	3.3988	2.5762	4.3921	3.9626	4.2031	2.9989	2.7065	1.8989
O7	2.4757	2.9652	4.0368	4.0668	3.6792	1.2225		2.2716	2.9029	3.7217	2.4862	5.0001	4.2920	5.1539	3.7858	3.9200	2.3128
O8	2.4254	3.7168	4.2749	3.4639	2.7838	1.3668	2.2716		2.8844	4.5528	3.8635	5.1715	4.7863	4.3180	3.1169	2.4065	0.9774
H9	1.1056	2.2193	3.3520	3.3087	2.1228	2.1217	2.9029	2.8844		2.3649	2.8376	3.8035	4.2549	4.1533	3.8242	2.5608	3.6756
H10	2.1976	1.1002	2.2152	3.2617	2.9855	3.3988	3.7217	4.5528	2.3649		1.7738	2.3484	2.9270	4.0396	3.9542	3.9353	5.2836
H11	2.2041	1.0983	2.2384	3.1863	3.2662	2.5762	2.4862	3.8635	2.8376	1.7738		3.0106	2.4231	4.1990	3.3646	4.0737	4.3648
H12	3.1534	2.2066	1.1015	2.1871	2.8411	4.3921	5.0001	5.1715	3.8035	2.3484	3.0106		1.7808	2.4203	3.0680	3.8047	5.9942
H13	3.3083	2.2349	1.1014	2.2172	3.3104	3.9626	4.2920	4.7863	4.2549	2.9270	2.4231	1.7808		2.7875	2.4201	4.1525	5.4066
H14	3.3228	3.4087	2.2280	1.1027	2.1328	4.2031	5.1539	4.3180	4.1533	4.0396	4.1990	2.4203	2.7875		1.7892	2.5434	5.1521
H15	2.7638	2.9681	2.2013	1.1137	2.1695	2.9989	3.7858	3.1169	3.8242	3.9542	3.3646	3.0680	2.4201	1.7892		2.4599	3.7712
H16	2.0901	3.3104	3.2979	2.1016	1.0214	2.7065	3.9200	2.4065	2.5608	3.9353	4.0737	3.8047	4.1525	2.5434	2.4599		3.3572
H17	3.2634	4.4235	5.0325	4.2883	3.7430	1.8989	2.3128	0.9774	3.6756	5.2836	4.3648	5.9942	5.4066	5.1521	3.7712	3.3572

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.637	C1	C2	H10	110.031
C1	C2	H11	110.653	C1	N5	C4	106.009
C1	N5	H16	112.755	C1	C6	O7	125.469
C1	C6	O8	111.924	C2	C1	N5	103.930
C2	C1	C6	111.502	C2	C1	H9	111.418
C2	C3	C4	104.287	C2	C3	H12	110.249
C2	C3	H13	112.491	C3	C2	H10	110.995
C3	C2	H11	112.967	C3	C4	N5	102.449
C3	C4	H14	112.946	C3	C4	H15	110.161
C4	C3	H12	109.765	C4	C3	H13	112.149
C4	N5	H16	113.266	N5	C1	C6	115.639
N5	C1	H9	110.160	N5	C4	H14	110.695
N5	C4	H15	112.983	C6	C1	H9	104.366
C6	O8	H17	107.036	O7	C6	O8	122.545
H10	C2	H11	107.567	H12	C3	H13	107.882
H14	C4	H15	107.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.013
2	C	-0.362
3	C	-0.250
4	C	-0.326
5	N	-0.284
6	C	-0.234
7	O	-0.100
8	O	-0.336
9	H	0.216
10	H	0.157
11	H	0.213
12	H	0.138
13	H	0.169
14	H	0.200
15	H	0.118
16	H	0.283
17	H	0.410

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

	x	y	z	Total
	0.106	-1.236	-0.446	1.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.531	5.930	-1.317
y	5.930	-49.555	3.115
z	-1.317	3.115	-47.058

Traceless
	x	y	z
x	2.776	5.930	-1.317
y	5.930	-3.261	3.115
z	-1.317	3.115	0.485

Polar
3z²-r²	0.969
x²-y²	4.025
xy	5.930
xz	-1.317
yz	3.115

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

	x	y	z
x	10.168	0.077	-0.024
y	0.077	9.755	0.135
z	-0.024	0.135	7.970

<r²> (average value of r²) Å²

<r²>	210.664
(<r²>)^1/2	14.514

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)