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	hartrees
Energy at 0K	-250.634073
Energy at 298.15K	-250.643472
HF Energy	-250.634073
Nuclear repulsion energy	226.967416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3011	45.42
2	A₁	3074	2928	15.83
3	A₁	2381	2268	14.22
4	A₁	1534	1461	15.40
5	A₁	1449	1380	4.45
6	A₁	1283	1222	18.58
7	A₁	896	853	0.52
8	A₁	700	667	1.69
9	A₁	383	365	0.54
10	A₂	3163	3013	0.00
11	A₂	1482	1411	0.00
12	A₂	986	939	0.00
13	A₂	189	180	0.00
14	E	3165	3015	27.51
14	E	3165	3015	27.40
15	E	3157	3007	3.64
15	E	3157	3007	3.61
16	E	3070	2924	22.34
16	E	3070	2924	22.29
17	E	1509	1437	11.07
17	E	1509	1437	11.09
18	E	1497	1426	0.43
18	E	1497	1426	0.45
19	E	1417	1350	9.98
19	E	1417	1350	9.98
20	E	1252	1192	4.85
20	E	1252	1192	4.87
21	E	1060	1010	0.10
21	E	1060	1010	0.10
22	E	956	911	1.00
22	E	956	911	1.02
23	E	591	563	0.03
23	E	590	562	0.02
24	E	368	351	0.33
24	E	368	350	0.34
25	E	264	251	0.33
25	E	264	251	0.32
26	E	182	174	3.94
26	E	182	174	3.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.282
C2	0.000	0.000	1.194
C3	0.000	1.467	-0.769
C4	1.270	-0.733	-0.769
C5	-1.270	-0.733	-0.769
N6	0.000	0.000	2.351
H7	0.000	1.479	-1.863
H8	1.281	-0.739	-1.863
H9	-1.281	-0.739	-1.863
H10	-0.886	2.001	-0.416
H11	0.886	2.001	-0.416
H12	2.176	-0.233	-0.416
H13	1.290	-1.768	-0.416
H14	-1.290	-1.768	-0.416
H15	-2.176	-0.233	-0.416

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4754	1.5458	1.5458	1.5458	2.6331	2.1648	2.1648	2.1648	2.1921	2.1921	2.1921	2.1921	2.1921	2.1921
C2	1.4754		2.4507	2.4507	2.4507	1.1576	3.3954	3.3954	3.3954	2.7161	2.7161	2.7161	2.7161	2.7161	2.7161
C3	1.5458	2.4507		2.5407	2.5407	3.4484	1.0934	2.7754	2.7754	1.0932	1.0932	2.7835	3.5000	3.5000	2.7835
C4	1.5458	2.4507	2.5407		2.5407	3.4484	2.7754	1.0934	2.7754	3.5000	2.7835	1.0932	1.0932	2.7835	3.5000
C5	1.5458	2.4507	2.5407	2.5407		3.4484	2.7754	2.7754	1.0934	2.7835	3.5000	3.5000	2.7835	1.0932	1.0932
N6	2.6331	1.1576	3.4484	3.4484	3.4484		4.4660	4.4660	4.4660	3.5275	3.5275	3.5275	3.5275	3.5275	3.5275
H7	2.1648	3.3954	1.0934	2.7754	2.7754	4.4660		2.5612	2.5612	1.7753	1.7753	3.1237	3.7810	3.7810	3.1237
H8	2.1648	3.3954	2.7754	1.0934	2.7754	4.4660	2.5612		2.5612	3.7810	3.1237	1.7753	1.7753	3.1237	3.7810
H9	2.1648	3.3954	2.7754	2.7754	1.0934	4.4660	2.5612	2.5612		3.1237	3.7810	3.7810	3.1237	1.7753	1.7753
H10	2.1921	2.7161	1.0932	3.5000	2.7835	3.5275	1.7753	3.7810	3.1237		1.7719	3.7898	4.3511	3.7898	2.5792
H11	2.1921	2.7161	1.0932	2.7835	3.5000	3.5275	1.7753	3.1237	3.7810	1.7719		2.5792	3.7898	4.3511	3.7898
H12	2.1921	2.7161	2.7835	1.0932	3.5000	3.5275	3.1237	1.7753	3.7810	3.7898	2.5792		1.7719	3.7898	4.3511
H13	2.1921	2.7161	3.5000	1.0932	2.7835	3.5275	3.7810	1.7753	3.1237	4.3511	3.7898	1.7719		2.5792	3.7898
H14	2.1921	2.7161	3.5000	2.7835	1.0932	3.5275	3.7810	3.1237	1.7753	3.7898	4.3511	3.7898	2.5792		1.7719
H15	2.1921	2.7161	2.7835	3.5000	1.0932	3.5275	3.1237	3.7810	1.7753	2.5792	3.7898	4.3511	3.7898	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.015
C1	C3	H10	111.172	C1	C3	H11	111.172
C1	C4	H8	109.015	C1	C4	H12	111.172
C1	C4	H13	111.172	C1	C5	H9	109.015
C1	C5	H14	111.172	C1	C5	H15	111.172
C2	C1	C3	108.394	C2	C1	C4	108.394
C2	C1	C5	108.394	C3	C1	C4	110.527
C3	C1	C5	110.527	C4	C1	C5	110.527
H7	C3	H10	108.567	H7	C3	H11	108.567
H8	C4	H12	108.567	H8	C4	H13	108.567
H9	C5	H14	108.567	H9	C5	H15	108.567
H10	C3	H11	108.276	H12	C4	H13	108.276
H14	C5	H15	108.276

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	0.158
2	C	0.220
3	C	-0.485
4	C	-0.485
5	C	-0.485
6	N	-0.476
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.176
11	H	0.176
12	H	0.176
13	H	0.176
14	H	0.176
15	H	0.176

	x	y	z
x	8.405	0.000	0.000
y	0.000	8.405	-0.002
z	0.000	-0.002	10.653

<r²>	168.795
(<r²>)^1/2	12.992

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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