CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C3	¹A

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-291.460186
Energy at 298.15K	-291.477500
HF Energy	-290.392642
Nuclear repulsion energy	336.240726

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 MP2=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3042	32.53
2	A	3187	3029	4.12
3	A	3143	2987	1.73
4	A	3091	2938	6.89
5	A	2988	2840	180.81
6	A	1514	1438	10.52
7	A	1491	1417	2.07
8	A	1483	1410	1.29
9	A	1425	1354	16.93
10	A	1395	1326	0.03
11	A	1321	1255	5.09
12	A	1179	1120	9.99
13	A	1098	1043	0.14
14	A	1058	1005	10.48
15	A	822	781	0.24
16	A	767	729	11.25
17	A	452	430	3.50
18	A	312	296	0.74
19	A	202	192	0.31
20	A	103	98	0.02
21	E	3201	3042	20.14
21	E	3201	3042	20.14
22	E	3189	3031	39.32
22	E	3189	3031	39.32
23	E	3144	2988	25.29
23	E	3144	2988	25.29
24	E	3091	2938	25.65
24	E	3091	2938	25.65
25	E	2981	2833	13.69
25	E	2981	2833	13.69
26	E	1509	1434	3.28
26	E	1509	1434	3.28
27	E	1498	1424	2.48
27	E	1498	1424	2.48
28	E	1485	1411	1.57
28	E	1485	1411	1.57
29	E	1420	1349	23.72
29	E	1420	1349	23.72
30	E	1387	1318	4.82
30	E	1387	1318	4.82
31	E	1330	1264	24.16
31	E	1330	1264	24.16
32	E	1249	1187	19.89
32	E	1249	1187	19.89
33	E	1124	1069	14.31
33	E	1124	1069	14.31
34	E	1104	1049	8.30
34	E	1104	1049	8.30
35	E	947	900	1.73
35	E	947	900	1.73
36	E	806	766	2.38
36	E	806	766	2.38
37	E	479	455	2.14
37	E	479	455	2.14
38	E	320	304	0.46
38	E	320	304	0.46
39	E	224	213	0.05
39	E	224	213	0.05
40	E	98	93	0.19
40	E	98	93	0.19

Unscaled Zero Point Vibrational Energy (zpe) 45698.4 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 43431.7 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 MP2=FULL/cc-pVDZ

A	B	C
0.07722	0.07722	0.04435

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.017
C2	0.334	1.352	-0.445
C3	1.004	-0.965	-0.445
C4	-1.338	-0.387	-0.445
C5	-0.298	2.432	0.429
C6	2.255	-0.958	0.429
C7	-1.957	-1.474	0.429
H8	1.429	1.466	-0.401
H9	0.046	1.494	-1.512
H10	0.555	-1.970	-0.401
H11	1.271	-0.787	-1.512
H12	-1.984	0.505	-0.401
H13	-1.317	-0.707	-1.512
H14	-1.398	2.386	0.410
H15	0.029	2.305	1.473
H16	0.000	3.435	0.082
H17	2.765	0.017	0.410
H18	1.981	-1.177	1.473
H19	2.974	-1.717	0.082
H20	-1.368	-2.404	0.410
H21	-2.010	-1.128	1.473
H22	-2.974	-1.717	0.082

Atom - Atom Distances (Å)

	N1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
N1		1.4670	1.4670	1.4670	2.4843	2.4843	2.4843	2.0892	2.1383	2.0892	2.1383	2.0892	2.1383	2.7933	2.7261	3.4352	2.7933	2.7261	3.4352	2.7933	2.7261	3.4352
C2	1.4670		2.4119	2.4119	1.5261	3.1287	3.7412	1.1016	1.1148	3.3297	2.5677	2.4681	2.8468	2.1907	2.1627	2.1741	2.9023	3.5758	4.0828	4.2107	3.9139	4.5435
C3	1.4670	2.4119		2.4119	3.7412	1.5261	3.1287	2.4681	2.8468	1.1016	1.1148	3.3297	2.5677	4.2107	3.9139	4.5435	2.1907	2.1627	2.1741	2.9023	3.5758	4.0828
C4	1.4670	2.4119	2.4119		3.1287	3.7412	1.5261	3.3297	2.5677	2.4681	2.8468	1.1016	1.1148	2.9023	3.5758	4.0828	4.2107	3.9139	4.5435	2.1907	2.1627	2.1741
C5	2.4843	1.5261	3.7412	3.1287		4.2433	4.2433	2.1458	2.1835	4.5600	4.0732	2.6919	3.8287	1.1011	1.1007	1.1022	3.9004	4.3940	5.2955	4.9523	4.0851	4.9496
C6	2.4843	3.1287	1.5261	3.7412	4.2433		4.2433	2.6919	3.8287	2.1458	2.1835	4.5600	4.0732	4.9523	4.0851	4.9496	1.1011	1.1007	1.1022	3.9004	4.3940	5.2955
C7	2.4843	3.7412	3.1287	1.5261	4.2433	4.2433		4.5600	4.0732	2.6919	3.8287	2.1458	2.1835	3.9004	4.3940	5.2955	4.9523	4.0851	4.9496	1.1011	1.1007	1.1022
H8	2.0892	1.1016	2.4681	3.3297	2.1458	2.6919	4.5600		1.7736	3.5453	2.5169	3.5453	3.6734	3.0815	2.4854	2.4803	2.1313	3.2867	3.5713	4.8426	4.6972	5.4547
H9	2.1383	1.1148	2.8468	2.5677	2.1835	3.8287	4.0732	1.7736		3.6734	2.5890	2.5169	2.5890	2.5646	3.0932	2.5121	3.6426	4.4486	4.6291	4.5702	4.4735	4.6884
H10	2.0892	3.3297	1.1016	2.4681	4.5600	2.1458	2.6919	3.5453	3.6734		1.7736	3.5453	2.5169	4.8426	4.6972	5.4547	3.0815	2.4854	2.4803	2.1313	3.2867	3.5713
H11	2.1383	2.5677	1.1148	2.8468	4.0732	2.1835	3.8287	2.5169	2.5890	1.7736		3.6734	2.5890	4.5702	4.4735	4.6884	2.5646	3.0932	2.5121	3.6426	4.4486	4.6291
H12	2.0892	2.4681	3.3297	1.1016	2.6919	4.5600	2.1458	3.5453	2.5169	3.5453	3.6734		1.7736	2.1313	3.2867	3.5713	4.8426	4.6972	5.4547	3.0815	2.4854	2.4803
H13	2.1383	2.8468	2.5677	1.1148	3.8287	4.0732	2.1835	3.6734	2.5890	2.5169	2.5890	1.7736		3.6426	4.4486	4.6291	4.5702	4.4735	4.6884	2.5646	3.0932	2.5121
H14	2.7933	2.1907	4.2107	2.9023	1.1011	4.9523	3.9004	3.0815	2.5646	4.8426	4.5702	2.1313	3.6426		1.7807	1.7777	4.7900	5.0246	6.0052	4.7900	3.7217	4.4082
H15	2.7261	2.1627	3.9139	3.5758	1.1007	4.0851	4.3940	2.4854	3.0932	4.6972	4.4735	3.2867	4.4486	1.7807		1.7920	3.7217	3.9919	5.1755	5.0246	3.9919	5.2083
H16	3.4352	2.1741	4.5435	4.0828	1.1022	4.9496	5.2955	2.4803	2.5121	5.4547	4.6884	3.5713	4.6291	1.7777	1.7920		4.4082	5.2083	5.9488	6.0052	5.1755	5.9488
H17	2.7933	2.9023	2.1907	4.2107	3.9004	1.1011	4.9523	2.1313	3.6426	3.0815	2.5646	4.8426	4.5702	4.7900	3.7217	4.4082		1.7807	1.7777	4.7900	5.0246	6.0052
H18	2.7261	3.5758	2.1627	3.9139	4.3940	1.1007	4.0851	3.2867	4.4486	2.4854	3.0932	4.6972	4.4735	5.0246	3.9919	5.2083	1.7807		1.7920	3.7217	3.9919	5.1755
H19	3.4352	4.0828	2.1741	4.5435	5.2955	1.1022	4.9496	3.5713	4.6291	2.4803	2.5121	5.4547	4.6884	6.0052	5.1755	5.9488	1.7777	1.7920		4.4082	5.2083	5.9488
H20	2.7933	4.2107	2.9023	2.1907	4.9523	3.9004	1.1011	4.8426	4.5702	2.1313	3.6426	3.0815	2.5646	4.7900	5.0246	6.0052	4.7900	3.7217	4.4082		1.7807	1.7777
H21	2.7261	3.9139	3.5758	2.1627	4.0851	4.3940	1.1007	4.6972	4.4735	3.2867	4.4486	2.4854	3.0932	3.7217	3.9919	5.1755	5.0246	3.9919	5.2083	1.7807		1.7920
H22	3.4352	4.5435	4.0828	2.1741	4.9496	5.2955	1.1022	5.4547	4.6884	3.5713	4.6291	2.4803	2.5121	4.4082	5.2083	5.9488	6.0052	5.1755	5.9488	1.7777	1.7920

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.189	N1	C2	H8	108.008
N1	C2	H9	111.099	N1	C3	C6	112.189
N1	C3	H10	108.008	N1	C3	H11	111.099
N1	C4	C7	112.189	N1	C4	H12	108.008
N1	C4	H13	111.099	C2	N1	C3	110.586
C2	N1	C4	110.586	C2	C5	H14	111.984
C2	C5	H15	109.779	C2	C5	H16	110.589
C3	N1	C4	110.586	C3	C6	H17	111.984
C3	C6	H18	109.779	C3	C6	H19	110.589
C4	C7	H20	111.984	C4	C7	H21	109.779
C4	C7	H22	110.589	C5	C2	H8	108.418
C5	C2	H9	110.576	C6	C3	H10	108.418
C6	C3	H11	110.576	C7	C4	H12	108.418
C7	C4	H13	110.576	H8	C2	H9	106.303
H10	C3	H11	106.303	H12	C4	H13	106.303
H14	C5	H15	107.949	H14	C5	H16	107.574
H15	C5	H16	108.867	H17	C6	H18	107.949
H17	C6	H19	107.574	H18	C6	H19	108.867
H20	C7	H21	107.949	H20	C7	H22	107.574
H21	C7	H22	108.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2=FULL/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 C6H15N (triethylamine)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)