CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-398.944812
Energy at 298.15K	-398.957173
HF Energy	-398.944812
Nuclear repulsion energy	395.959052

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3346	15.96
2	A	3449	3318	2.24
3	A	3162	3042	16.52
4	A	3137	3018	10.77
5	A	3114	2995	23.05
6	A	3107	2989	37.11
7	A	3092	2975	13.72
8	A	3062	2946	13.89
9	A	2966	2853	67.04
10	A	1774	1707	150.12
11	A	1575	1515	2.10
12	A	1562	1502	11.36
13	A	1543	1484	1.66
14	A	1474	1418	13.41
15	A	1378	1325	9.51
16	A	1373	1321	4.07
17	A	1362	1310	6.02
18	A	1352	1301	4.69
19	A	1341	1290	13.60
20	A	1288	1239	1.09
21	A	1250	1203	4.59
22	A	1224	1177	8.10
23	A	1210	1164	1.57
24	A	1138	1094	6.47
25	A	1111	1069	38.81
26	A	1090	1049	190.97
27	A	1070	1030	35.95
28	A	1006	967	19.04
29	A	947	911	3.60
30	A	918	883	0.45
31	A	894	860	3.30
32	A	867	834	35.93
33	A	842	810	25.88
34	A	767	738	10.20
35	A	724	697	44.02
36	A	671	645	101.24
37	A	622	599	78.62
38	A	579	557	38.28
39	A	501	482	17.33
40	A	494	476	40.96
41	A	354	341	3.87
42	A	268	258	3.03
43	A	175	168	0.70
44	A	66	64	0.76
45	A	32	31	0.58

Unscaled Zero Point Vibrational Energy (zpe) 31704.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 30499.4 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 B3LYP/3-21G*

A	B	C
0.11353	0.05874	0.04727

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	0.150	0.826
C2	0.900	1.267	0.338
C3	2.004	0.514	-0.479
C4	1.494	-0.946	-0.575
N5	0.713	-1.093	0.678
C6	-1.354	0.184	0.004
O7	-1.899	1.187	-0.433
O8	-1.844	-1.087	-0.164
H9	-0.358	0.301	1.874
H10	1.336	1.786	1.195
H11	0.349	1.995	-0.260
H12	2.953	0.540	0.063
H13	2.159	0.954	-1.467
H14	2.306	-1.677	-0.620
H15	0.876	-1.061	-1.485
H16	0.133	-1.933	0.715
H17	-2.696	-1.069	-0.671

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5517	2.4700	2.3625	1.4714	1.5324	2.4576	2.3857	1.0993	2.1827	2.1804	3.1337	3.2915	3.3219	2.7719	2.0947	3.2669
C2	1.5517		1.5666	2.4663	2.3908	2.5225	2.9042	3.6500	2.2069	1.0922	1.0920	2.1958	2.2236	3.4006	2.9567	3.3117	4.4053
C3	2.4700	1.5666		1.5498	2.3635	3.4090	3.9612	4.1804	3.3405	2.2053	2.2318	1.0931	1.0929	2.2165	2.1834	3.3040	4.9637
C4	2.3625	2.4663	1.5498		1.4831	3.1181	4.0102	3.3663	3.3135	3.2586	3.1718	2.1782	2.2017	1.0941	1.1061	2.1192	4.1927
N5	1.4714	2.3908	2.3635	1.4831		2.5209	3.6405	2.6922	2.1261	2.9902	3.2476	2.8392	3.2982	2.1366	2.1686	1.0218	3.6661
C6	1.5324	2.5225	3.4090	3.1181	2.5209		1.2226	1.3728	2.1216	3.3496	2.5004	4.3224	3.8858	4.1536	2.9560	2.6827	1.9567
O7	2.4576	2.9042	3.9612	4.0102	3.6405	1.2226		2.2908	2.9125	3.6707	2.3953	4.9204	4.1942	5.0916	3.7226	3.8964	2.4052
O8	2.3857	3.6500	4.1804	3.3663	2.6922	1.3728	2.2908		2.8794	4.4962	3.7845	5.0711	4.6787	4.2173	3.0237	2.3233	0.9913
H9	1.0993	2.2069	3.3405	3.3135	2.1261	2.1216	2.9125	2.8794		2.3526	2.8150	3.7812	4.2335	4.1512	3.8284	2.5640	3.7181
H10	2.1827	1.0922	2.2053	3.2586	2.9902	3.3496	3.6707	4.4962	2.3526		1.7704	2.3340	2.9077	4.0283	3.9363	3.9379	5.2814
H11	2.1804	1.0920	2.2318	3.1718	3.2476	2.5004	2.3953	3.7845	2.8150	1.7704		3.0007	2.4118	4.1769	3.3342	4.0533	4.3400
H12	3.1337	2.1958	1.0931	2.1782	2.8392	4.3224	4.9204	5.0711	3.7812	2.3340	3.0007		1.7734	2.4084	3.0456	3.8072	5.9198
H13	3.2915	2.2236	1.0929	2.2017	3.2982	3.8858	4.1942	4.6787	4.2335	2.9077	2.4118	1.7734		2.7677	2.3887	4.1475	5.3195
H14	3.3219	3.4006	2.2165	1.0941	2.1366	4.1536	5.0916	4.2173	4.1512	4.0283	4.1769	2.4084	2.7677		1.7817	2.5640	5.0394
H15	2.7719	2.9567	2.1834	1.1061	2.1686	2.9560	3.7226	3.0237	3.8284	3.9363	3.3342	3.0456	2.3887	1.7817		2.4804	3.6630
H16	2.0947	3.3117	3.3040	2.1192	1.0218	2.6827	3.8964	2.3233	2.5640	3.9379	4.0533	3.8072	4.1475	2.5640	2.4804		3.2665
H17	3.2669	4.4053	4.9637	4.1927	3.6661	1.9567	2.4052	0.9913	3.7181	5.2814	4.3400	5.9198	5.3195	5.0394	3.6630	3.2665

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.763	C1	C2	H10	110.069
C1	C2	H11	109.905	C1	N5	C4	106.188
C1	N5	H16	113.083	C1	C6	O7	125.891
C1	C6	O8	110.281	C2	C1	N5	104.496
C2	C1	C6	109.744	C2	C1	H9	111.567
C2	C3	C4	104.633	C2	C3	H12	110.018
C2	C3	H13	112.234	C3	C2	H10	110.816
C3	C2	H11	112.955	C3	C4	N5	102.368
C3	C4	H14	112.800	C3	C4	H15	109.455
C4	C3	H12	109.805	C4	C3	H13	111.676
C4	N5	H16	114.299	N5	C1	C6	114.104
N5	C1	H9	110.761	N5	C4	H14	111.107
N5	C4	H15	112.957	C6	C1	H9	106.278
C6	O8	H17	110.686	O7	C6	O8	123.821
H10	C2	H11	108.299	H12	C3	H13	108.436
H14	C4	H15	108.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.365
3	C	-0.372
4	C	-0.234
5	N	-0.541
6	C	0.643
7	O	-0.478
8	O	-0.557
9	H	0.237
10	H	0.205
11	H	0.220
12	H	0.207
13	H	0.192
14	H	0.200
15	H	0.171
16	H	0.282
17	H	0.364

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

	x	y	z	Total
	-0.409	-1.113	-0.553	1.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.016	5.676	-1.232
y	5.676	-49.623	3.402
z	-1.232	3.402	-47.015

Traceless
	x	y	z
x	3.303	5.676	-1.232
y	5.676	-3.607	3.402
z	-1.232	3.402	0.304

Polar
3z²-r²	0.609
x²-y²	4.607
xy	5.676
xz	-1.232
yz	3.402

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

	x	y	z
x	9.051	0.130	0.190
y	0.130	8.709	0.179
z	0.190	0.179	7.174

<r²> (average value of r²) Å²

<r²>	255.476
(<r²>)^1/2	15.984

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B3LYP/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)