CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-401.178190
Energy at 298.15K	-401.190638
HF Energy	-401.178190
Nuclear repulsion energy	396.166292

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3591	61.06
2	A	3526	3421	5.00
3	A	3130	3037	20.01
4	A	3103	3010	15.25
5	A	3083	2991	25.43
6	A	3074	2982	55.62
7	A	3057	2965	16.33
8	A	3020	2929	22.55
9	A	2925	2837	82.10
10	A	1829	1774	239.82
11	A	1500	1455	0.84
12	A	1483	1438	4.86
13	A	1462	1418	0.77
14	A	1445	1402	17.53
15	A	1364	1323	15.25
16	A	1355	1315	11.09
17	A	1326	1286	7.12
18	A	1317	1278	13.14
19	A	1305	1266	1.91
20	A	1246	1209	4.47
21	A	1233	1196	3.66
22	A	1206	1170	13.42
23	A	1194	1158	8.10
24	A	1163	1128	213.93
25	A	1145	1110	37.97
26	A	1102	1069	3.77
27	A	1074	1042	6.43
28	A	998	968	4.31
29	A	960	931	6.68
30	A	928	900	3.13
31	A	915	888	4.18
32	A	890	863	53.06
33	A	841	816	27.08
34	A	781	758	1.56
35	A	744	721	36.56
36	A	675	655	89.40
37	A	624	605	47.11
38	A	592	574	12.79
39	A	508	493	31.58
40	A	491	477	12.53
41	A	351	340	2.01
42	A	261	253	3.05
43	A	188	182	0.21
44	A	63	61	0.29
45	A	42	41	1.63

Unscaled Zero Point Vibrational Energy (zpe) 31610.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 30662.2 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 B3LYP/cc-pVDZ

A	B	C
0.11977	0.05654	0.04545

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.147	0.798
C2	0.914	1.260	0.324
C3	2.016	0.509	-0.475
C4	1.502	-0.940	-0.562
N5	0.736	-1.075	0.678
C6	-1.371	0.171	0.003
O7	-1.922	1.163	-0.413
O8	-1.873	-1.074	-0.165
H9	-0.359	0.299	1.849
H10	1.342	1.786	1.189
H11	0.372	2.000	-0.280
H12	2.970	0.535	0.073
H13	2.187	0.946	-1.470
H14	2.314	-1.683	-0.600
H15	0.882	-1.072	-1.476
H16	0.156	-1.911	0.701
H17	-2.712	-0.973	-0.646

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5482	2.4556	2.3343	1.4587	1.5405	2.4487	2.3948	1.1050	2.1865	2.1853	3.1320	3.2858	3.3021	2.7445	2.0708	3.2274
C2	1.5482		1.5553	2.4438	2.3685	2.5515	2.9316	3.6679	2.2068	1.0988	1.0979	2.1949	2.2222	3.3880	2.9462	3.2823	4.3675
C3	2.4556	1.5553		1.5392	2.3403	3.4376	3.9929	4.2100	3.3295	2.2029	2.2282	1.1002	1.0999	2.2154	2.1877	3.2709	4.9579
C4	2.3343	2.4438	1.5392		1.4646	3.1324	4.0216	3.4009	3.2880	3.2433	3.1620	2.1751	2.2018	1.1011	1.1126	2.0863	4.2154
N5	1.4587	2.3685	2.3403	1.4646		2.5390	3.6417	2.7411	2.1105	2.9682	3.2409	2.8196	3.2869	2.1203	2.1595	1.0178	3.6944
C6	1.5405	2.5515	3.4376	3.1324	2.5390		1.2086	1.3532	2.1092	3.3726	2.5423	4.3570	3.9285	4.1693	2.9684	2.6747	1.8785
O7	2.4487	2.9316	3.9929	4.0216	3.6417	1.2086		2.2518	2.8823	3.6888	2.4456	4.9562	4.2488	5.1070	3.7404	3.8741	2.2897
O8	2.3948	3.6679	4.2100	3.4009	2.7411	1.3532	2.2518		2.8697	4.5108	3.8082	5.1084	4.7186	4.2528	3.0507	2.3589	0.9725
H9	1.1050	2.2068	3.3295	3.2880	2.1105	2.1092	2.8823	2.8697		2.3537	2.8217	3.7803	4.2326	4.1314	3.8046	2.5424	3.6579
H10	2.1865	1.0988	2.2029	3.2433	2.9682	3.3726	3.6888	4.5108	2.3537		1.7733	2.3366	2.9131	4.0220	3.9342	3.9127	5.2357
H11	2.1853	1.0979	2.2282	3.1620	3.2409	2.5423	2.4456	3.8082	2.8217	1.7733		3.0033	2.4127	4.1758	3.3354	4.0378	4.2994
H12	3.1320	2.1949	1.1002	2.1751	2.8196	4.3570	4.9562	5.1084	3.7803	2.3366	3.0033		1.7778	2.4088	3.0561	3.7811	5.9225
H13	3.2858	2.2222	1.0999	2.2018	3.2869	3.9285	4.2488	4.7186	4.2326	2.9131	2.4127	1.7778		2.7719	2.4029	4.1232	5.3259
H14	3.3021	3.3880	2.2154	1.1011	2.1203	4.1693	5.1070	4.2528	4.1314	4.0220	4.1758	2.4088	2.7719		1.7865	2.5304	5.0760
H15	2.7445	2.9462	2.1877	1.1126	2.1595	2.9684	3.7404	3.0507	3.8046	3.9342	3.3354	3.0561	2.4029	1.7865		2.4441	3.6902
H16	2.0708	3.2823	3.2709	2.0863	1.0178	2.6747	3.8741	2.3589	2.5424	3.9127	4.0378	3.7811	4.1232	2.5304	2.4441		3.3041
H17	3.2274	4.3675	4.9579	4.2154	3.6944	1.8785	2.2897	0.9725	3.6579	5.2357	4.2994	5.9225	5.3259	5.0760	3.6902	3.3041

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.603	C1	C2	H10	110.233
C1	C2	H11	110.191	C1	N5	C4	105.978
C1	N5	H16	112.257	C1	C6	O7	125.506
C1	C6	O8	111.541	C2	C1	N5	103.900
C2	C1	C6	111.398	C2	C1	H9	111.467
C2	C3	C4	104.317	C2	C3	H12	110.319
C2	C3	H13	112.503	C3	C2	H10	111.037
C3	C2	H11	113.118	C3	C4	N5	102.331
C3	C4	H14	113.029	C3	C4	H15	110.129
C4	C3	H12	109.874	C4	C3	H13	112.011
C4	N5	H16	113.148	N5	C1	C6	115.653
N5	C1	H9	110.050	N5	C4	H14	110.666
N5	C4	H15	113.142	C6	C1	H9	104.543
C6	O8	H17	106.596	O7	C6	O8	122.944
H10	C2	H11	107.664	H12	C3	H13	107.810
H14	C4	H15	107.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.029
2	C	0.041
3	C	0.004
4	C	0.072
5	N	-0.176
6	C	0.188
7	O	-0.235
8	O	-0.176
9	H	0.024
10	H	0.013
11	H	0.023
12	H	0.016
13	H	0.005
14	H	0.007
15	H	-0.006
16	H	0.076
17	H	0.153

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

	x	y	z	Total
	0.038	-1.335	-0.336	1.378
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.077	5.629	-0.899
y	5.629	-49.325	2.406
z	-0.899	2.406	-47.294

Traceless
	x	y	z
x	2.232	5.629	-0.899
y	5.629	-2.639	2.406
z	-0.899	2.406	0.407

Polar
3z²-r²	0.813
x²-y²	3.247
xy	5.629
xz	-0.899
yz	2.406

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

	x	y	z
x	10.357	0.084	0.071
y	0.084	9.710	0.232
z	0.071	0.232	8.078

<r²> (average value of r²) Å²

<r²>	260.508
(<r²>)^1/2	16.140

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)