CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-398.773435
Energy at 298.15K	-398.786105
HF Energy	-398.773435
Nuclear repulsion energy	400.470491

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3391	27.86
2	A	3496	3338	3.57
3	A	3197	3053	13.59
4	A	3175	3031	7.87
5	A	3149	3007	25.35
6	A	3138	2996	24.34
7	A	3124	2983	14.05
8	A	3104	2964	10.07
9	A	3006	2870	58.14
10	A	1810	1728	157.21
11	A	1580	1509	1.46
12	A	1560	1489	15.04
13	A	1535	1466	2.22
14	A	1479	1412	15.87
15	A	1393	1330	13.25
16	A	1383	1321	13.45
17	A	1367	1306	4.68
18	A	1354	1293	9.64
19	A	1345	1284	8.75
20	A	1295	1237	1.34
21	A	1258	1202	5.36
22	A	1241	1185	5.48
23	A	1213	1158	3.67
24	A	1149	1097	9.30
25	A	1122	1071	73.37
26	A	1110	1060	154.82
27	A	1089	1040	27.03
28	A	1020	974	17.29
29	A	966	923	5.29
30	A	934	891	0.31
31	A	913	872	3.91
32	A	882	842	63.70
33	A	859	820	15.17
34	A	777	742	15.77
35	A	744	710	45.50
36	A	678	647	122.94
37	A	622	594	61.11
38	A	588	561	27.69
39	A	512	489	49.25
40	A	506	483	18.03
41	A	380	362	2.18
42	A	287	274	2.81
43	A	229	218	0.42
44	A	85	81	0.37
45	A	69	66	1.27

Unscaled Zero Point Vibrational Energy (zpe) 32135.1 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 30685.8 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 B1B95/3-21G*

A	B	C
0.11295	0.06151	0.04958

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.056	0.155	0.835
C2	0.895	1.259	0.338
C3	1.975	0.502	-0.487
C4	1.450	-0.943	-0.579
N5	0.703	-1.084	0.684
C6	-1.331	0.187	0.010
O7	-1.870	1.184	-0.437
O8	-1.808	-1.082	-0.164
H9	-0.349	0.311	1.881
H10	1.343	1.776	1.187
H11	0.338	1.984	-0.256
H12	2.930	0.516	0.041
H13	2.117	0.941	-1.476
H14	2.253	-1.679	-0.643
H15	0.810	-1.046	-1.472
H16	0.116	-1.917	0.732
H17	-2.649	-1.071	-0.680

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5395	2.4487	2.3395	1.4612	1.5190	2.4428	2.3654	1.0970	2.1700	2.1661	3.1106	3.2679	3.2985	2.7418	2.0818	3.2441
C2	1.5395		1.5558	2.4486	2.3764	2.4927	2.8728	3.6104	2.1967	1.0900	1.0906	2.1860	2.2099	3.3820	2.9322	3.2934	4.3621
C3	2.4487	1.5558		1.5402	2.3470	3.3585	3.9057	4.1138	3.3235	2.1967	2.2200	1.0909	1.0906	2.2045	2.1739	3.2854	4.8885
C4	2.3395	2.4486	1.5402		1.4746	3.0587	3.9451	3.2865	3.2953	3.2439	3.1470	2.1688	2.1901	1.0916	1.1035	2.1086	4.1020
N5	1.4612	2.3764	2.3470	1.4746		2.4913	3.6086	2.6496	2.1179	2.9741	3.2299	2.8168	3.2812	2.1253	2.1596	1.0194	3.6190
C6	1.5190	2.4927	3.3585	3.0587	2.4913		1.2186	1.3661	2.1166	3.3258	2.4676	4.2736	3.8296	4.0930	2.8812	2.6536	1.9483
O7	2.4428	2.8728	3.9057	3.9451	3.6086	1.2186		2.2831	2.9066	3.6483	2.3559	4.8695	4.1273	5.0238	3.6369	3.8637	2.3981
O8	2.3654	3.6104	4.1138	3.2865	2.6496	1.3661	2.2831		2.8720	4.4629	3.7434	5.0036	4.6059	4.1318	2.9265	2.2807	0.9877
H9	1.0970	2.1967	3.3235	3.2953	2.1179	2.1166	2.9066	2.8720		2.3431	2.7998	3.7650	4.2122	4.1350	3.7985	2.5496	3.7098
H10	2.1700	1.0900	2.1967	3.2439	2.9741	3.3258	3.6483	4.4629	2.3431		1.7705	2.3276	2.8956	4.0144	3.9141	3.9179	5.2468
H11	2.1661	1.0906	2.2200	3.1470	3.2299	2.4676	2.3559	3.7434	2.7998	1.7705		2.9928	2.3952	4.1513	3.2986	4.0302	4.2939
H12	3.1106	2.1860	1.0909	2.1688	2.8168	4.2736	4.8695	5.0036	3.7650	2.3276	2.9928		1.7723	2.3971	3.0373	3.7830	5.8448
H13	3.2679	2.2099	1.0906	2.1901	3.2812	3.8296	4.1273	4.6059	4.2122	2.8956	2.3952	1.7723		2.7529	2.3784	4.1283	5.2341
H14	3.2985	3.3820	2.2045	1.0916	2.1253	4.0930	5.0238	4.1318	4.1350	4.0144	4.1513	2.3971	2.7529		1.7810	2.5514	4.9396
H15	2.7418	2.9322	2.1739	1.1035	2.1596	2.8812	3.6369	2.9265	3.7985	3.9141	3.2986	3.0373	2.3784	1.7810		2.4696	3.5484
H16	2.0818	3.2934	3.2854	2.1086	1.0194	2.6536	3.8637	2.2807	2.5496	3.9179	4.0302	3.7830	4.1283	2.5514	2.4696		3.2186
H17	3.2441	4.3621	4.8885	4.1020	3.6190	1.9483	2.3981	0.9877	3.7098	5.2468	4.2939	5.8448	5.2341	4.9396	3.5484	3.2186

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.574	C1	C2	H10	110.050
C1	C2	H11	109.710	C1	N5	C4	105.671
C1	N5	H16	112.908	C1	C6	O7	125.979
C1	C6	O8	110.031	C2	C1	N5	104.705
C2	C1	C6	109.176	C2	C1	H9	111.757
C2	C3	C4	104.537	C2	C3	H12	110.127
C2	C3	H13	112.042	C3	C2	H10	111.023
C3	C2	H11	112.859	C3	C4	N5	102.226
C3	C4	H14	112.672	C3	C4	H15	109.519
C4	C3	H12	109.855	C4	C3	H13	111.568
C4	N5	H16	114.210	N5	C1	C6	113.416
N5	C1	H9	110.959	N5	C4	H14	110.944
N5	C4	H15	113.000	C6	C1	H9	106.905
C6	O8	H17	110.699	O7	C6	O8	123.989
H10	C2	H11	108.569	H12	C3	H13	108.664
H14	C4	H15	108.451

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.228
2	C	-0.400
3	C	-0.417
4	C	-0.280
5	N	-0.554
6	C	0.660
7	O	-0.485
8	O	-0.576
9	H	0.265
10	H	0.230
11	H	0.242
12	H	0.232
13	H	0.215
14	H	0.223
15	H	0.193
16	H	0.299
17	H	0.381

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

	x	y	z	Total
	-0.461	-1.202	-0.545	1.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.294	5.884	-1.331
y	5.884	-49.094	3.312
z	-1.331	3.312	-46.546

Traceless
	x	y	z
x	2.526	5.884	-1.331
y	5.884	-3.174	3.312
z	-1.331	3.312	0.648

Polar
3z²-r²	1.296
x²-y²	3.800
xy	5.884
xz	-1.331
yz	3.312

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

	x	y	z
x	8.789	0.080	0.176
y	0.080	8.642	0.183
z	0.176	0.183	7.165

<r²> (average value of r²) Å²

<r²>	247.307
(<r²>)^1/2	15.726

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B1B95/3-21G*

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: B1B95/3-21G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)