CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-399.069229
Energy at 298.15K	-399.081641
HF Energy	-399.069229
Nuclear repulsion energy	401.348864

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3587	3548	64.19
2	A	3441	3404	9.38
3	A	3076	3042	11.11
4	A	3060	3026	5.82
5	A	3026	2992	27.50
6	A	3017	2984	20.53
7	A	3004	2971	11.87
8	A	2958	2925	15.33
9	A	2833	2802	77.36
10	A	1826	1806	212.56
11	A	1419	1403	2.35
12	A	1404	1389	7.56
13	A	1393	1378	22.62
14	A	1380	1364	10.07
15	A	1345	1331	43.91
16	A	1307	1292	3.80
17	A	1272	1258	12.18
18	A	1250	1237	5.57
19	A	1241	1227	2.49
20	A	1204	1191	12.58
21	A	1191	1178	5.18
22	A	1179	1166	11.31
23	A	1146	1133	49.57
24	A	1130	1118	134.29
25	A	1122	1110	15.43
26	A	1061	1049	0.62
27	A	1052	1041	0.33
28	A	1002	991	6.77
29	A	962	951	5.20
30	A	935	925	3.03
31	A	901	891	6.55
32	A	877	868	61.59
33	A	827	818	24.11
34	A	771	762	8.40
35	A	739	731	38.67
36	A	674	667	97.17
37	A	603	596	36.17
38	A	575	569	11.63
39	A	506	500	35.61
40	A	486	481	17.90
41	A	354	350	2.41
42	A	260	257	2.96
43	A	195	192	0.14
44	A	78	77	0.19
45	A	56	56	1.78

Unscaled Zero Point Vibrational Energy (zpe) 30861.6 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 30522.1 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 LSDA/cc-pVDZ

A	B	C
0.12005	0.05949	0.04781

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	0.149	0.809
C2	0.898	1.247	0.326
C3	1.968	0.499	-0.484
C4	1.442	-0.928	-0.566
N5	0.721	-1.064	0.682
C6	-1.335	0.172	0.011
O7	-1.883	1.161	-0.416
O8	-1.806	-1.074	-0.164
H9	-0.352	0.304	1.868
H10	1.343	1.778	1.188
H11	0.332	1.986	-0.274
H12	2.939	0.515	0.047
H13	2.119	0.939	-1.489
H14	2.250	-1.684	-0.633
H15	0.787	-1.042	-1.469
H16	0.123	-1.897	0.711
H17	-2.643	-0.972	-0.665

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5262	2.4182	2.2941	1.4402	1.5172	2.4294	2.3546	1.1133	2.1734	2.1653	3.1016	3.2537	3.2723	2.7017	2.0550	3.1907
C2	1.5262		1.5369	2.4134	2.3452	2.4989	2.8796	3.5975	2.1977	1.1057	1.1072	2.1863	2.2088	3.3678	2.9113	3.2613	4.2952
C3	2.4182	1.5369		1.5228	2.3145	3.3563	3.9080	4.1014	3.3097	2.1961	2.2210	1.1072	1.1067	2.2060	2.1766	3.2517	4.8435
C4	2.2941	2.4134	1.5228		1.4480	3.0425	3.9295	3.2764	3.2653	3.2261	3.1319	2.1680	2.1897	1.1085	1.1209	2.0763	4.0868
N5	1.4402	2.3452	2.3145	1.4480		2.4913	3.5968	2.6655	2.1045	2.9523	3.2197	2.7955	3.2676	2.1101	2.1521	1.0263	3.6256
C6	1.5172	2.4989	3.3563	3.0425	2.4913		1.2086	1.3431	2.1049	3.3377	2.4804	4.2884	3.8434	4.0883	2.8580	2.6256	1.8643
O7	2.4294	2.8796	3.9080	3.9295	3.5968	1.2086		2.2503	2.8796	3.6555	2.3677	4.8870	4.1492	5.0220	3.6179	3.8264	2.2778
O8	2.3546	3.5975	4.1014	3.2764	2.6655	1.3431	2.2503		2.8532	4.4587	3.7345	5.0088	4.6060	4.1285	2.9032	2.2722	0.9810
H9	1.1133	2.1977	3.3097	3.2653	2.1045	2.1049	2.8796	2.8532		2.3471	2.8077	3.7673	4.2161	4.1208	3.7739	2.5313	3.6459
H10	2.1734	1.1057	2.1961	3.2261	2.9523	3.3377	3.6555	4.4587	2.3471		1.7899	2.3327	2.9101	4.0154	3.9139	3.9012	5.1854
H11	2.1653	1.1072	2.2210	3.1319	3.2197	2.4804	2.3677	3.7345	2.8077	1.7899		3.0106	2.4012	4.1566	3.2869	4.0111	4.2134
H12	3.1016	2.1863	1.1072	2.1680	2.7955	4.2884	4.8870	5.0088	3.7673	2.3327	3.0106		1.7917	2.4032	3.0585	3.7671	5.8208
H13	3.2537	2.2088	1.1067	2.1897	3.2676	3.8434	4.1492	4.6060	4.2161	2.9101	2.4012	1.7917		2.7620	2.3874	4.1068	5.1971
H14	3.2723	3.3678	2.2060	1.1085	2.1101	4.0883	5.0220	4.1285	4.1208	4.0154	4.1566	2.4032	2.7620		1.8027	2.5256	4.9448
H15	2.7017	2.9113	2.1766	1.1209	2.1521	2.8580	3.6179	2.9032	3.7739	3.9139	3.2869	3.0585	2.3874	1.8027		2.4337	3.5239
H16	2.0550	3.2613	3.2517	2.0763	1.0263	2.6256	3.8264	2.2722	2.5313	3.9012	4.0111	3.7671	4.1068	2.5256	2.4337		3.2248
H17	3.1907	4.2952	4.8435	4.0868	3.6256	1.8643	2.2778	0.9810	3.6459	5.1854	4.2134	5.8208	5.1971	4.9448	3.5239	3.2248

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.269	C1	C2	H10	110.324
C1	C2	H11	109.602	C1	N5	C4	105.176
C1	N5	H16	111.753	C1	C6	O7	125.687
C1	C6	O8	110.663	C2	C1	N5	104.441
C2	C1	C6	110.390	C2	C1	H9	111.792
C2	C3	C4	104.141	C2	C3	H12	110.500
C2	C3	H13	112.315	C3	C2	H10	111.363
C3	C2	H11	113.278	C3	C4	N5	102.323
C3	C4	H14	112.995	C3	C4	H15	109.905
C4	C3	H12	110.037	C4	C3	H13	111.783
C4	N5	H16	112.993	N5	C1	C6	114.761
N5	C1	H9	110.355	N5	C4	H14	110.557
N5	C4	H15	113.188	C6	C1	H9	105.266
C6	O8	H17	105.618	O7	C6	O8	123.649
H10	C2	H11	107.975	H12	C3	H13	108.053
H14	C4	H15	107.911

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.128
2	C	-0.055
3	C	-0.088
4	C	-0.056
5	N	-0.130
6	C	0.086
7	O	-0.178
8	O	-0.140
9	H	0.075
10	H	0.060
11	H	0.066
12	H	0.064
13	H	0.053
14	H	0.055
15	H	0.032
16	H	0.106
17	H	0.176

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

	x	y	z	Total
	-0.182	-1.419	-0.296	1.461
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.877	5.606	-0.793
y	5.606	-49.040	2.424
z	-0.793	2.424	-47.201

Traceless
	x	y	z
x	2.243	5.606	-0.793
y	5.606	-2.501	2.424
z	-0.793	2.424	0.258

Polar
3z²-r²	0.516
x²-y²	3.163
xy	5.606
xz	-0.793
yz	2.424

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

	x	y	z
x	10.617	0.156	0.132
y	0.156	9.934	0.278
z	0.132	0.278	8.441

<r²> (average value of r²) Å²

<r²>	251.197
(<r²>)^1/2	15.849

All results from a given calculation for C₅H₉NO₂ (Proline)

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

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)