CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A

Energy calculated at SVWN/3-21G

	hartrees
Energy at 0K	-211.480862
Energy at 298.15K	-211.493517
HF Energy	-211.480862
Nuclear repulsion energy	194.696759

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 SVWN/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3430	1.75
2	A	3380	3319	0.13
3	A	3071	3016	7.27
4	A	3063	3007	17.54
5	A	3044	2989	33.23
6	A	3041	2986	13.87
7	A	2985	2931	30.28
8	A	2967	2913	18.08
9	A	2961	2908	22.11
10	A	2943	2890	5.03
11	A	2827	2776	108.04
12	A	1645	1615	31.03
13	A	1515	1488	16.69
14	A	1498	1471	13.16
15	A	1494	1467	7.88
16	A	1484	1457	0.57
17	A	1471	1444	5.87
18	A	1395	1370	26.22
19	A	1370	1345	3.73
20	A	1358	1333	31.17
21	A	1346	1322	9.38
22	A	1326	1302	0.93
23	A	1286	1263	10.40
24	A	1238	1216	0.34
25	A	1195	1173	2.04
26	A	1149	1129	5.67
27	A	1113	1093	13.21
28	A	1043	1024	10.84
29	A	980	962	6.67
30	A	953	936	2.75
31	A	939	922	5.25
32	A	888	872	5.62
33	A	830	815	3.85
34	A	588	578	178.77
35	A	494	485	38.40
36	A	426	419	4.20
37	A	351	345	1.30
38	A	284	279	2.17
39	A	273	268	14.33
40	A	247	242	1.52
41	A	218	215	34.98
42	A	159	156	1.56
1	A	3493	3430	1.74
2	A	3380	3319	0.13
3	A	3071	3016	7.51
4	A	3063	3007	17.48
5	A	3044	2989	33.24
6	A	3041	2986	13.63
7	A	2985	2931	30.03
8	A	2967	2913	18.09
9	A	2961	2908	22.23
10	A	2943	2890	5.17
11	A	2827	2776	108.09
12	A	1645	1615	31.08
13	A	1515	1488	16.68
14	A	1498	1471	13.14
15	A	1494	1467	7.87
16	A	1484	1457	0.57
17	A	1471	1444	5.89
18	A	1395	1370	26.22
19	A	1370	1345	3.72
20	A	1358	1333	31.19
21	A	1346	1322	9.43
22	A	1326	1302	0.94
23	A	1286	1263	10.41
24	A	1238	1216	0.34
25	A	1195	1173	2.04
26	A	1149	1129	5.70
27	A	1113	1093	13.15
28	A	1043	1025	10.84
29	A	980	962	6.65
30	A	953	936	2.74
31	A	939	922	5.25
32	A	888	872	5.65
33	A	830	815	3.84
34	A	588	578	178.81
35	A	494	485	38.34
36	A	426	419	4.19
37	A	351	345	1.30
38	A	284	279	2.28
39	A	273	269	14.40
40	A	247	243	1.56
41	A	219	215	34.81
42	A	159	156	1.56

Unscaled Zero Point Vibrational Energy (zpe) 64331.7 cm^-1
Scaled (by 0.9819) Zero Point Vibrational Energy (zpe) 63167.3 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 SVWN/3-21G

A	B	C
0.25476	0.11783	0.09032

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

Geometric Data calculated at SVWN/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.957	-0.018	-0.093
H2	-2.209	-0.109	-1.087
H3	-2.753	-0.221	0.523
C4	-0.726	-0.703	0.254
H5	-0.605	-0.657	1.356
H6	-0.674	-1.785	-0.032
C7	1.754	-0.722	0.008
H8	1.881	-0.712	1.108
H9	1.722	-1.777	-0.327
H10	2.638	-0.237	-0.442
C11	0.485	1.451	0.130
H12	1.205	2.078	-0.424
H13	-0.545	1.838	0.020
H14	0.754	1.471	1.205
C15	0.477	0.013	-0.357
H16	0.350	0.004	-1.462
N1	-1.974	-0.048	-0.179
H2	-2.813	-0.580	0.108
H3	-2.021	0.905	0.225
C4	-0.740	-0.715	0.235
H5	-0.569	-0.775	1.341
H6	-0.762	-1.751	-0.154
C7	1.734	-0.740	0.026
H8	1.837	-0.742	1.128
H9	1.709	-1.788	-0.324
H10	2.624	-0.247	-0.404
C11	0.521	1.441	0.118
H12	1.411	1.951	-0.290
H13	-0.371	2.009	-0.203
H14	0.586	1.457	1.223
C15	0.460	-0.002	-0.367
H16	0.332	-0.012	-1.467

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16	N17	H18	H19	C20	H21	H22	C23	H24	H25	H26	C27	H28	H29	H30	C31	H32
N1		1.0293	1.0268	1.4515	2.0829	2.1850	3.7787	4.0813	4.0845	4.6136	2.8583	3.8078	2.3343	3.3543	2.4485	2.6832	0.0924	1.0431	0.9775	1.4405	2.1354	2.1062	3.7633	4.0509	4.0775	4.5973	2.8828	3.9066	2.5756	3.2213	2.4332	2.6697
H2	1.0293		1.7031	2.0859	2.9736	2.5054	4.1565	4.6806	4.3366	4.8911	3.3421	4.1079	2.7895	4.0653	2.7854	2.5887	0.9401	1.4193	1.6686	2.0667	3.0052	2.3788	4.1452	4.6554	4.3297	4.8824	3.3618	4.2405	2.9398	3.9499	2.7664	2.5706
H3	1.0268	1.7031		2.1009	2.3454	2.6600	4.5640	4.6968	4.8131	5.4769	3.6655	4.6744	3.0608	3.9535	3.3560	3.6908	1.0628	0.5514	1.3754	2.0928	2.3980	2.6004	4.5445	4.6590	4.8042	5.4565	3.6939	4.7671	3.3427	3.8027	3.3419	3.6770
C4	1.4515	2.0859	2.1009		1.1094	1.1205	2.4922	2.7433	2.7352	3.4669	2.4745	3.4531	2.5587	2.7971	1.5280	2.1460	1.4748	2.0952	2.0648	0.0265	1.1006	1.1247	2.4712	2.7080	2.7274	3.4445	2.4839	3.4515	2.7735	2.7072	1.5121	2.1357
H5	2.0829	2.9736	2.3454	1.1094		1.7905	2.7176	2.4987	3.0820	3.7316	2.6710	3.7313	2.8313	2.5296	2.1344	3.0483	2.1453	2.5374	2.3925	1.1311	0.1245	1.8712	2.6921	2.4536	3.0748	3.7002	2.6835	3.6851	3.0973	2.4303	2.1294	3.0437
H6	2.1850	2.5054	2.6600	1.1205	1.7905		2.6511	2.9971	2.4142	3.6794	3.4416	4.3138	3.6262	3.7654	2.1602	2.5090	2.1748	2.4586	3.0192	1.1056	1.7084	0.1539	2.6266	2.9567	2.4009	3.6586	3.4435	4.2872	3.8104	3.6987	2.1402	2.4935
C7	3.7787	4.1565	4.5640	2.4922	2.7176	2.6511		1.1076	1.1065	1.1043	2.5198	2.8857	3.4413	2.6920	1.5184	2.1583	3.7930	4.5697	4.1164	2.5040	2.6785	2.7226	0.0318	1.1235	1.1170	1.0738	2.4921	2.7120	3.4673	2.7552	1.5272	2.1685
H8	4.0813	4.6806	4.6968	2.7433	2.4987	2.9971	1.1076		1.7937	1.7891	2.7542	3.2537	3.6847	2.4595	2.1554	3.0760	4.1181	4.8008	4.3151	2.7625	2.4614	3.1075	1.0923	0.0568	1.7995	1.7481	2.7324	3.0449	3.7680	2.5291	2.1678	3.0857
H9	4.0845	4.3366	4.8131	2.7352	3.0820	2.4142	1.1065	1.7937		1.7952	3.4866	3.8898	4.2808	3.7195	2.1804	2.5176	4.0827	4.7096	4.6370	2.7391	3.0052	2.4898	1.0955	1.7892	0.0175	1.7778	3.4626	3.7409	4.3275	3.7616	2.1774	2.5191
H10	4.6136	4.8911	5.4769	3.4669	3.7316	3.6794	1.1043	1.7891	1.7952		2.7952	2.7223	3.8280	3.0302	2.1773	2.5166	4.6234	5.4889	4.8431	3.4779	3.7082	3.7328	1.1350	1.8333	1.8118	0.0411	2.7586	2.5133	3.7629	3.1389	2.1915	2.5339
C11	2.8583	3.3421	3.6655	2.4745	2.6710	3.4416	2.5198	2.7542	3.4866	2.7952		1.1038	1.1061	1.1083	1.5182	2.1562	2.8960	3.8726	2.5666	2.4900	2.7446	3.4476	2.5241	2.7626	3.4921	2.7826	0.0396	1.1339	1.0750	1.0978	1.5362	2.1712
H12	3.8078	4.1079	4.6744	3.4531	3.7313	4.3138	2.8857	3.2537	3.8898	2.7223	1.1038		1.8217	1.7957	2.1900	2.4721	3.8319	4.8463	3.4938	3.4659	3.7947	4.3125	2.9015	3.2796	3.8994	2.7230	1.0804	0.2759	1.5935	1.8656	2.2098	2.4932
H13	2.3343	2.7895	3.0608	2.5587	2.8313	3.6262	3.4413	3.6847	4.2808	3.8280	1.1061	1.8217		1.7966	2.1253	2.5226	2.3740	3.3157	1.7583	2.5690	2.9287	3.5995	3.4411	3.6823	4.2833	3.8170	1.1421	1.9844	0.3301	1.6955	2.1326	2.5300
H14	3.3543	4.0653	3.9535	2.7971	2.5296	3.7654	2.6920	2.4595	3.7195	3.0302	1.1083	1.7957	1.7966		2.1552	3.0713	3.4151	4.2579	2.9969	2.8198	2.6104	3.8114	2.6909	2.4652	3.7249	3.0066	1.1127	1.7030	1.8808	0.1690	2.1750	3.0852
C15	2.4485	2.7854	3.3560	1.5280	2.1344	2.1602	1.5184	2.1554	2.1804	2.1773	1.5182	2.1900	2.1253	2.1552		1.1121	2.4580	3.3746	2.7154	1.5364	2.1448	2.1650	1.5149	2.1509	2.1824	2.1632	1.5049	2.1526	2.1741	2.1437	0.0246	1.1193
H16	2.6832	2.5887	3.6908	2.1460	3.0483	2.5090	2.1583	3.0760	2.5176	2.5166	2.1562	2.4721	2.5226	3.0713	1.1121		2.6556	3.5790	3.0468	2.1409	3.0513	2.4547	2.1639	3.0781	2.5198	2.5201	2.1424	2.5085	2.4757	3.0628	1.1004	0.0243
N17	0.0924	0.9401	1.0628	1.4748	2.1453	2.1748	3.7930	4.1181	4.0827	4.6234	2.8960	3.8319	2.3740	3.4151	2.4580	2.6556		1.0337	1.0354	1.4624	2.1944	2.0904	3.7778	4.0880	4.0757	4.6076	2.9200	3.9330	2.6074	3.2841	2.4421	2.6415
H18	1.0431	1.4193	0.5514	2.0952	2.5374	2.4586	4.5697	4.8008	4.7096	5.4889	3.8726	4.8463	3.3157	4.2579	3.3746	3.5790	1.0337		1.6861	2.0809	2.5681	2.3758	4.5503	4.7627	4.6997	5.4706	3.8978	4.9402	3.5717	4.1164	3.3574	3.5623
H19	0.9775	1.6686	1.3754	2.0648	2.3925	3.0192	4.1164	4.3151	4.6370	4.8431	2.5666	3.4938	1.7583	2.9969	2.7154	3.0468	1.0354	1.6861		2.0647	2.4854	2.9630	4.1043	4.2906	4.6327	4.8267	2.6001	3.6254	2.0309	2.8461	2.7077	3.0397
C20	1.4405	2.0667	2.0928	0.0265	1.1311	1.1056	2.5040	2.7625	2.7391	3.4779	2.4900	3.4659	2.5690	2.8198	1.5364	2.1409	1.4624	2.0809	2.0647		1.1215	1.1069	2.4830	2.7272	2.7312	3.4557	2.4994	3.4655	2.7830	2.7299	1.5201	2.1303
H21	2.1354	3.0052	2.3980	1.1006	0.1245	1.7084	2.6785	2.4614	3.0052	3.7082	2.7446	3.7947	2.9287	2.6104	2.1448	3.0513	2.1944	2.5681	2.4854	1.1215		1.7958	2.6522	2.4150	2.9975	3.6767	2.7557	3.7439	3.1899	2.5162	2.1392	3.0464
H22	2.1062	2.3788	2.6004	1.1247	1.8712	0.1539	2.7226	3.1075	2.4898	3.7328	3.4476	4.3125	3.5995	3.8114	2.1650	2.4547	2.0904	2.3758	2.9630	1.1069	1.7958		2.6992	3.0684	2.4767	3.7133	3.4501	4.2949	3.7803	3.7423	2.1441	2.4381
C23	3.7633	4.1452	4.5445	2.4712	2.6921	2.6266	0.0318	1.0923	1.0955	1.1350	2.5241	2.9015	3.4411	2.6909	1.5149	2.1639	3.7778	4.5503	4.1043	2.4830	2.6522	2.6992		1.1069	1.1055	1.1043	2.4968	2.7286	3.4701	2.7527	1.5235	2.1738
H24	4.0509	4.6554	4.6590	2.7080	2.4536	2.9567	1.1235	0.0568	1.7892	1.8333	2.7626	3.2796	3.6823	2.4652	2.1509	3.0781	4.0880	4.7627	4.2906	2.7272	2.4150	3.0684	1.1069		1.7944	1.7924	2.7414	3.0734	3.7702	2.5314	2.1628	3.0874
H25	4.0775	4.3297	4.8042	2.7274	3.0748	2.4009	1.1170	1.7995	0.0175	1.8118	3.4921	3.8994	4.2833	3.7249	2.1824	2.5198	4.0757	4.6997	4.6327	2.7312	2.9975	2.4767	1.1055	1.7944		1.7943	3.4683	3.7512	4.3311	3.7663	2.1792	2.5212
H26	4.5973	4.8824	5.4565	3.4445	3.7002	3.6586	1.0738	1.7481	1.7778	0.0411	2.7826	2.7230	3.8170	3.0066	2.1632	2.5201	4.6076	5.4706	4.8267	3.4557	3.6767	3.7133	1.1043	1.7924	1.7943		2.7462	2.5128	3.7551	3.1151	2.1775	2.5372
C27	2.8828	3.3618	3.6939	2.4839	2.6835	3.4435	2.4921	2.7324	3.4626	2.7586	0.0396	1.0804	1.1421	1.1127	1.5049	2.1424	2.9200	3.8978	2.6001	2.4994	2.7557	3.4501	2.4968	2.7414	3.4683	2.7462		1.1047	1.1055	1.1078	1.5232	2.1576
H28	3.9066	4.2405	4.7671	3.4515	3.6851	4.2872	2.7120	3.0449	3.7409	2.5133	1.1339	0.2759	1.9844	1.7030	2.1526	2.5085	3.9330	4.9402	3.6254	3.4655	3.7439	4.2949	2.7286	3.0734	3.7512	2.5128	1.1047		1.7859	1.7935	2.1739	2.5303
H29	2.5756	2.9398	3.3427	2.7735	3.0973	3.8104	3.4673	3.7680	4.3275	3.7629	1.0750	1.5935	0.3301	1.8808	2.1741	2.4757	2.6074	3.5717	2.0309	2.7830	3.1899	3.7803	3.4701	3.7702	4.3311	3.7551	1.1055	1.7859		1.8043	2.1827	2.4852
H30	3.2213	3.9499	3.8027	2.7072	2.4303	3.6987	2.7552	2.5291	3.7616	3.1389	1.0978	1.8656	1.6955	0.1690	2.1437	3.0628	3.2841	4.1164	2.8461	2.7299	2.5162	3.7423	2.7527	2.5314	3.7663	3.1151	1.1078	1.7935	1.8043		2.1624	3.0757
C31	2.4332	2.7664	3.3419	1.5121	2.1294	2.1402	1.5272	2.1678	2.1774	2.1915	1.5362	2.2098	2.1326	2.1750	0.0246	1.1004	2.4421	3.3574	2.7077	1.5201	2.1392	2.1441	1.5235	2.1628	2.1792	2.1775	1.5232	2.1739	2.1827	2.1624		1.1071
H32	2.6697	2.5706	3.6770	2.1357	3.0437	2.4935	2.1685	3.0857	2.5191	2.5339	2.1712	2.4932	2.5300	3.0852	1.1193	0.0243	2.6415	3.5623	3.0397	2.1303	3.0464	2.4381	2.1738	3.0874	2.5212	2.5372	2.1576	2.5303	2.4852	3.0757	1.1071

picture of 1-Propanamine, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	108.110	N1	C4	H5	115.634
N1	C4	H6	108.100	N1	C4	H6	115.727
N1	C4	C15	110.496	N1	C4	C15	109.916
H2	N1	H3	109.158	H2	N1	H3	111.844
H2	N1	C4	113.357	H2	N1	C4	111.806
H3	N1	C4	110.332	H3	N1	C4	114.847
C4	C15	C7	109.786	C4	C15	C7	109.333
C4	C15	C11	110.427	C4	C15	C11	108.646
C4	C15	H16	107.706	C4	C15	H16	107.319
H5	C4	H6	107.394	H5	C4	H6	106.822
H5	C4	C15	106.977	H5	C4	C15	107.194
H6	C4	C15	108.382	H6	C4	C15	108.312
C7	C15	C11	112.156	C7	C15	C11	110.066
C7	C15	H16	110.450	C7	C15	H16	109.292
H8	C7	H9	108.217	H8	C7	H9	108.403
H8	C7	H10	108.311	H8	C7	H10	107.965
H8	C7	C15	109.336	H8	C7	C15	109.603
H9	C7	H10	108.575	H9	C7	H10	108.589
H9	C7	C15	111.367	H9	C7	C15	110.967
H10	C7	C15	110.905	H10	C7	C15	111.258
C11	C15	H16	109.149	C11	C15	H16	109.207
H12	C11	H13	107.802	H12	C11	H13	111.041
H12	C11	H14	108.540	H12	C11	H14	108.311
H12	C11	C15	110.622	H12	C11	C15	112.321
H13	C11	H14	108.457	H13	C11	H14	109.226
H13	C11	C15	111.274	H13	C11	C15	107.117
H14	C11	C15	109.285	H14	C11	C15	109.537

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.657
2	H	0.279
3	H	0.285
4	C	-0.250
5	H	0.211
6	H	0.171
7	C	-0.602
8	H	0.202
9	H	0.201
10	H	0.211
11	C	-0.593
12	H	0.194
13	H	0.229
14	H	0.190
15	C	-0.268
16	H	0.198

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

	x	y	z	Total
	-1.039	-1.167	-0.257	1.584
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.932	2.158	0.362
y	2.158	-35.729	-0.224
z	0.362	-0.224	-32.111

Traceless
	x	y	z
x	3.988	2.158	0.362
y	2.158	-4.708	-0.224
z	0.362	-0.224	0.720

Polar
3z²-r²	1.439
x²-y²	5.797
xy	2.158
xz	0.362
yz	-0.224

Primitive
	x	y	z
x	-29.936	2.161	0.365
y	2.161	-35.730	-0.227
z	0.365	-0.227	-32.111

Traceless
	x	y	z
x	3.984	2.161	0.365
y	2.161	-4.706	-0.227
z	0.365	-0.227	0.722

Polar
3z²-r²	1.443
x²-y²	5.793
xy	2.161
xz	0.365
yz	-0.227

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

	x	y	z
x	7.930	-0.047	-0.034
y	-0.047	7.030	-0.056
z	-0.034	-0.056	6.704

<r²> (average value of r²) Å²

<r²>	146.648
(<r²>)^1/2	12.110

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)

using model chemistry: SVWN/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 C(NH2)H2C(CH3)HCH3 (1-Propanamine, 2-methyl-)

using model chemistry: SVWN/3-21G

States and conformations

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)