CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-401.016118
Energy at 298.15K	-401.028659
HF Energy	-401.016118
Nuclear repulsion energy	400.461008

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3767	3621	76.25
2	A	3569	3430	7.01
3	A	3172	3049	16.48
4	A	3148	3026	11.00
5	A	3121	3000	28.13
6	A	3115	2994	42.54
7	A	3096	2976	16.58
8	A	3065	2946	19.27
9	A	2955	2840	75.32
10	A	1873	1800	254.41
11	A	1508	1449	0.56
12	A	1481	1424	6.70
13	A	1460	1403	2.01
14	A	1447	1391	20.23
15	A	1384	1331	38.56
16	A	1366	1313	6.17
17	A	1330	1278	14.77
18	A	1316	1265	9.80
19	A	1304	1254	1.66
20	A	1257	1208	7.52
21	A	1243	1195	2.08
22	A	1222	1175	16.77
23	A	1202	1155	28.63
24	A	1181	1135	192.67
25	A	1160	1115	15.32
26	A	1102	1059	1.87
27	A	1087	1045	2.18
28	A	1016	976	5.47
29	A	980	942	6.85
30	A	948	911	3.83
31	A	928	892	1.41
32	A	896	862	57.60
33	A	849	816	22.95
34	A	785	754	3.36
35	A	757	728	39.72
36	A	682	656	97.22
37	A	622	598	41.63
38	A	588	565	9.56
39	A	517	497	37.51
40	A	494	475	16.80
41	A	348	335	3.79
42	A	253	243	2.85
43	A	196	188	0.17
44	A	79	76	0.12
45	A	53	51	1.90

Unscaled Zero Point Vibrational Energy (zpe) 31960.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 30720.0 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/cc-pVDZ

A	B	C
0.11960	0.05880	0.04740

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.152	0.805
C2	0.907	1.251	0.321
C3	1.983	0.497	-0.486
C4	1.457	-0.933	-0.565
N5	0.732	-1.062	0.688
C6	-1.349	0.171	0.011
O7	-1.896	1.157	-0.411
O8	-1.832	-1.071	-0.167
H9	-0.349	0.310	1.852
H10	1.347	1.775	1.176
H11	0.358	1.985	-0.278
H12	2.942	0.514	0.047
H13	2.141	0.932	-1.480
H14	2.259	-1.681	-0.623
H15	0.813	-1.056	-1.459
H16	0.145	-1.889	0.719
H17	-2.662	-0.968	-0.656

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5328	2.4287	2.3046	1.4461	1.5264	2.4318	2.3734	1.1015	2.1707	2.1667	3.1031	3.2565	3.2724	2.7057	2.0520	3.1991
C2	1.5328		1.5409	2.4199	2.3482	2.5207	2.8993	3.6241	2.1926	1.0952	1.0952	2.1808	2.2053	3.3633	2.9151	3.2557	4.3149
C3	2.4287	1.5409		1.5262	2.3179	3.3848	3.9356	4.1372	3.3068	2.1904	2.2132	1.0967	1.0963	2.1999	2.1747	3.2441	4.8738
C4	2.3046	2.4199	1.5262		1.4530	3.0706	3.9544	3.3163	3.2629	3.2215	3.1318	2.1617	2.1870	1.0976	1.1089	2.0696	4.1206
N5	1.4461	2.3482	2.3179	1.4530		2.5117	3.6105	2.7027	2.0987	2.9441	3.2181	2.7891	3.2645	2.1056	2.1480	1.0149	3.6512
C6	1.5264	2.5207	3.3848	3.0706	2.5117		1.2035	1.3447	2.0996	3.3465	2.5075	4.3048	3.8705	4.1051	2.8886	2.6418	1.8619
O7	2.4318	2.8993	3.9356	3.9544	3.6105	1.2035		2.2417	2.8696	3.6634	2.4053	4.9019	4.1819	5.0359	3.6516	3.8367	2.2716
O8	2.3734	3.6241	4.1372	3.3163	2.7027	1.3447	2.2417		2.8609	4.4736	3.7614	5.0348	4.6387	4.1613	2.9439	2.3158	0.9684
H9	1.1015	2.1926	3.3068	3.2629	2.0987	2.0996	2.8696	2.8609		2.3410	2.8001	3.7586	4.2050	4.1095	3.7652	2.5227	3.6432
H10	2.1707	1.0952	2.1904	3.2215	2.9441	3.3465	3.6634	4.4736	2.3410		1.7705	2.3256	2.8969	4.0018	3.9044	3.8839	5.1918
H11	2.1667	1.0952	2.2132	3.1318	3.2181	2.5075	2.4053	3.7614	2.8001	1.7705		2.9909	2.3942	4.1440	3.2943	4.0062	4.2409
H12	3.1031	2.1808	1.0967	2.1617	2.7891	4.3048	4.9019	5.0348	3.7586	2.3256	2.9909		1.7736	2.3946	3.0437	3.7485	5.8391
H13	3.2565	2.2053	1.0963	2.1870	3.2645	3.8705	4.1819	4.6387	4.2050	2.8969	2.3942	1.7736		2.7520	2.3906	4.0956	5.2303
H14	3.2724	3.3633	2.1999	1.0976	2.1056	4.1051	5.0359	4.1613	4.1095	4.0018	4.1440	2.3946	2.7520		1.7828	2.5125	4.9724
H15	2.7057	2.9151	2.1747	1.1089	2.1480	2.8886	3.6516	2.9439	3.7652	3.9044	3.2943	3.0437	2.3906	1.7828		2.4253	3.5680
H16	2.0520	3.2557	3.2441	2.0696	1.0149	2.6418	3.8367	2.3158	2.5227	3.8839	4.0062	3.7485	4.0956	2.5125	2.4253		3.2583
H17	3.1991	4.3149	4.8738	4.1206	3.6512	1.8619	2.2716	0.9684	3.6432	5.1918	4.2409	5.8391	5.2303	4.9724	3.5680	3.2583

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.397	C1	C2	H10	110.267
C1	C2	H11	109.951	C1	N5	C4	105.298
C1	N5	H16	111.786	C1	C6	O7	125.529
C1	C6	O8	111.352	C2	C1	N5	104.006
C2	C1	C6	110.966	C2	C1	H9	111.630
C2	C3	C4	104.185	C2	C3	H12	110.408
C2	C3	H13	112.391	C3	C2	H10	111.259
C3	C2	H11	113.099	C3	C4	N5	102.138
C3	C4	H14	112.934	C3	C4	H15	110.233
C4	C3	H12	109.930	C4	C3	H13	111.967
C4	N5	H16	112.781	N5	C1	C6	115.312
N5	C1	H9	110.193	N5	C4	H14	110.510
N5	C4	H15	113.275	C6	C1	H9	104.908
C6	O8	H17	106.059	O7	C6	O8	123.119
H10	C2	H11	107.857	H12	C3	H13	107.949
H14	C4	H15	107.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.078
2	C	0.017
3	C	-0.028
4	C	0.046
5	N	-0.195
6	C	0.213
7	O	-0.247
8	O	-0.186
9	H	0.044
10	H	0.030
11	H	0.042
12	H	0.035
13	H	0.023
14	H	0.023
15	H	0.009
16	H	0.090
17	H	0.162

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

	x	y	z	Total
	-0.004	-1.382	-0.328	1.421
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.871	5.631	-0.958
y	5.631	-48.810	2.369
z	-0.958	2.369	-46.785

Traceless
	x	y	z
x	1.927	5.631	-0.958
y	5.631	-2.482	2.369
z	-0.958	2.369	0.555

Polar
3z²-r²	1.111
x²-y²	2.939
xy	5.631
xz	-0.958
yz	2.369

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

	x	y	z
x	10.067	0.056	0.063
y	0.056	9.563	0.224
z	0.063	0.224	8.021

<r²> (average value of r²) Å²

<r²>	252.863
(<r²>)^1/2	15.902

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)