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	hartrees
Energy at 0K	-247.655201
Energy at 298.15K	-247.665230
Nuclear repulsion energy	227.872638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	2956	51.67
2	A₁	3209	2896	11.08
3	A₁	2576	2325	8.75
4	A₁	1686	1521	16.02
5	A₁	1599	1443	3.82
6	A₁	1397	1261	24.02
7	A₁	944	852	0.01
8	A₁	716	647	3.29
9	A₁	412	372	1.53
10	A₂	3273	2954	0.00
11	A₂	1649	1488	0.00
12	A₂	1093	986	0.00
13	A₂	259	234	0.00
14	E	3278	2959	31.77
14	E	3278	2959	31.77
15	E	3267	2949	2.70
15	E	3267	2949	2.70
16	E	3202	2890	18.09
16	E	3202	2890	18.09
17	E	1671	1509	9.87
17	E	1671	1509	9.87
18	E	1656	1495	0.59
18	E	1656	1495	0.59
19	E	1569	1417	9.43
19	E	1569	1417	9.43
20	E	1351	1219	6.25
20	E	1351	1219	6.25
21	E	1178	1064	0.17
21	E	1178	1064	0.17
22	E	1017	918	1.46
22	E	1017	918	1.46
23	E	678	612	0.09
23	E	678	612	0.09
24	E	390	352	0.11
24	E	390	352	0.11
25	E	308	278	0.19
25	E	308	278	0.19
26	E	230	208	3.35
26	E	230	208	3.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.271
C2	0.000	0.000	1.196
C3	0.000	1.462	-0.769
C4	1.266	-0.731	-0.769
C5	-1.266	-0.731	-0.769
N6	0.000	0.000	2.336
H7	0.000	1.469	-1.853
H8	1.273	-0.735	-1.853
H9	-1.273	-0.735	-1.853
H10	-0.881	1.986	-0.418
H11	0.881	1.986	-0.418
H12	2.160	-0.230	-0.418
H13	1.280	-1.755	-0.418
H14	-1.280	-1.755	-0.418
H15	-2.160	-0.230	-0.418

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4669	1.5443	1.5443	1.5443	2.6072	2.1590	2.1590	2.1590	2.1773	2.1773	2.1773	2.1773	2.1773	2.1773
C2	1.4669		2.4488	2.4488	2.4488	1.1403	3.3842	3.3842	3.3842	2.7060	2.7060	2.7060	2.7060	2.7060	2.7060
C3	1.5443	2.4488		2.5320	2.5320	3.4318	1.0840	2.7604	2.7604	1.0831	1.0831	2.7664	3.4802	3.4802	2.7664
C4	1.5443	2.4488	2.5320		2.5320	3.4318	2.7604	1.0840	2.7604	3.4802	2.7664	1.0831	1.0831	2.7664	3.4802
C5	1.5443	2.4488	2.5320	2.5320		3.4318	2.7604	2.7604	1.0840	2.7664	3.4802	3.4802	2.7664	1.0831	1.0831
N6	2.6072	1.1403	3.4318	3.4318	3.4318		4.4392	4.4392	4.4392	3.5075	3.5075	3.5075	3.5075	3.5075	3.5075
H7	2.1590	3.3842	1.0840	2.7604	2.7604	4.4392		2.5452	2.5452	1.7611	1.7611	3.1008	3.7546	3.7546	3.1008
H8	2.1590	3.3842	2.7604	1.0840	2.7604	4.4392	2.5452		2.5452	3.7546	3.1008	1.7611	1.7611	3.1008	3.7546
H9	2.1590	3.3842	2.7604	2.7604	1.0840	4.4392	2.5452	2.5452		3.1008	3.7546	3.7546	3.1008	1.7611	1.7611
H10	2.1773	2.7060	1.0831	3.4802	2.7664	3.5075	1.7611	3.7546	3.1008		1.7610	3.7626	4.3201	3.7626	2.5591
H11	2.1773	2.7060	1.0831	2.7664	3.4802	3.5075	1.7611	3.1008	3.7546	1.7610		2.5591	3.7626	4.3201	3.7626
H12	2.1773	2.7060	2.7664	1.0831	3.4802	3.5075	3.1008	1.7611	3.7546	3.7626	2.5591		1.7610	3.7626	4.3201
H13	2.1773	2.7060	3.4802	1.0831	2.7664	3.5075	3.7546	1.7611	3.1008	4.3201	3.7626	1.7610		2.5591	3.7626
H14	2.1773	2.7060	3.4802	2.7664	1.0831	3.5075	3.7546	3.1008	1.7611	3.7626	4.3201	3.7626	2.5591		1.7610
H15	2.1773	2.7060	2.7664	3.4802	1.0831	3.5075	3.1008	3.7546	1.7611	2.5591	3.7626	4.3201	3.7626	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.203
C1	C3	H10	110.703	C1	C3	H11	110.703
C1	C4	H8	109.203	C1	C4	H12	110.703
C1	C4	H13	110.703	C1	C5	H9	109.203
C1	C5	H14	110.703	C1	C5	H15	110.703
C2	C1	C3	108.801	C2	C1	C4	108.801
C2	C1	C5	108.801	C3	C1	C4	110.133
C3	C1	C5	110.133	C4	C1	C5	110.133
H7	C3	H10	108.706	H7	C3	H11	108.706
H8	C4	H12	108.706	H8	C4	H13	108.706
H9	C5	H14	108.706	H9	C5	H15	108.706
H10	C3	H11	108.772	H12	C4	H13	108.772
H14	C5	H15	108.772

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	-0.337	0.401
2	C	0.422	0.325
3	C	-0.507	-0.387
4	C	-0.507	-0.361
5	C	-0.507	-0.361
6	N	-0.516	-0.499
7	H	0.211	0.106
8	H	0.211	0.100
9	H	0.211	0.100
10	H	0.220	0.101
11	H	0.220	0.101
12	H	0.220	0.094
13	H	0.220	0.093
14	H	0.220	0.093
15	H	0.220	0.094

	x	y	z	Total
	0.000	0.000	-4.058	4.058
CHELPG	0.000	0.002	-4.044	4.044
AIM
ESP

<r²>	167.952
(<r²>)^1/2	12.960

All results from a given calculation for C5H9N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)