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	hartrees
Energy at 0K	-250.615766
Energy at 298.15K	-250.625146
HF Energy	-250.615766
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3004	45.09
2	A₁	3084	2925	13.22
3	A₁	2395	2271	9.40
4	A₁	1556	1476	12.86
5	A₁	1469	1393	3.61
6	A₁	1296	1230	17.98
7	A₁	903	856	0.55
8	A₁	703	667	1.63
9	A₁	382	363	0.70
10	A₂	3168	3005	0.00
11	A₂	1506	1428	0.00
12	A₂	994	943	0.00
13	A₂	196	186	0.00
14	E	3172	3008	27.39
14	E	3172	3008	27.33
15	E	3163	3000	3.50
15	E	3163	3000	3.47
16	E	3080	2921	18.23
16	E	3080	2921	18.29
17	E	1532	1453	8.78
17	E	1532	1453	8.80
18	E	1520	1442	0.43
18	E	1520	1442	0.44
19	E	1437	1363	7.48
19	E	1437	1363	7.49
20	E	1263	1198	4.79
20	E	1263	1198	4.81
21	E	1071	1015	0.05
21	E	1071	1015	0.04
22	E	963	914	1.28
22	E	963	914	1.30
23	E	591	561	0.00
23	E	591	561	0.00
24	E	367	348	0.26
24	E	367	348	0.26
25	E	268	254	0.26
25	E	268	254	0.26
26	E	183	174	3.87
26	E	183	174	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.194
C3	0.000	1.466	-0.770
C4	1.270	-0.733	-0.770
C5	-1.270	-0.733	-0.770
N6	0.000	0.000	2.351
H7	0.000	1.479	-1.864
H8	1.281	-0.739	-1.864
H9	-1.281	-0.739	-1.864
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		1.4750	1.5455	1.5455	1.5455	2.6317	2.1663	2.1663	2.1663	2.1925	2.1925	2.1925	2.1925	2.1925	2.1925
C2	1.4750		2.4508	2.4508	2.4508	1.1568	3.3968	3.3968	3.3968	2.7169	2.7169	2.7169	2.7169	2.7169	2.7169
C3	1.5455	2.4508		2.5394	2.5394	3.4479	1.0941	2.7752	2.7752	1.0938	1.0938	2.7832	3.4997	3.4997	2.7832
C4	1.5455	2.4508	2.5394		2.5394	3.4479	2.7752	1.0941	2.7752	3.4997	2.7832	1.0938	1.0938	2.7832	3.4997
C5	1.5455	2.4508	2.5394	2.5394		3.4479	2.7752	2.7752	1.0941	2.7832	3.4997	3.4997	2.7832	1.0938	1.0938
N6	2.6317	1.1568	3.4479	3.4479	3.4479		4.4666	4.4666	4.4666	3.5277	3.5277	3.5277	3.5277	3.5277	3.5277
H7	2.1663	3.3968	1.0941	2.7752	2.7752	4.4666		2.5615	2.5615	1.7759	1.7759	3.1242	3.7817	3.7817	3.1242
H8	2.1663	3.3968	2.7752	1.0941	2.7752	4.4666	2.5615		2.5615	3.7817	3.1242	1.7759	1.7759	3.1242	3.7817
H9	2.1663	3.3968	2.7752	2.7752	1.0941	4.4666	2.5615	2.5615		3.1242	3.7817	3.7817	3.1242	1.7759	1.7759
H10	2.1925	2.7169	1.0938	3.4997	2.7832	3.5277	1.7759	3.7817	3.1242		1.7725	3.7903	4.3518	3.7903	2.5793
H11	2.1925	2.7169	1.0938	2.7832	3.4997	3.5277	1.7759	3.1242	3.7817	1.7725		2.5793	3.7903	4.3518	3.7903
H12	2.1925	2.7169	2.7832	1.0938	3.4997	3.5277	3.1242	1.7759	3.7817	3.7903	2.5793		1.7725	3.7903	4.3518
H13	2.1925	2.7169	3.4997	1.0938	2.7832	3.5277	3.7817	1.7759	3.1242	4.3518	3.7903	1.7725		2.5793	3.7903
H14	2.1925	2.7169	3.4997	2.7832	1.0938	3.5277	3.7817	3.1242	1.7759	3.7903	4.3518	3.7903	2.5793		1.7725
H15	2.1925	2.7169	2.7832	3.4997	1.0938	3.5277	3.1242	3.7817	1.7759	2.5793	3.7903	4.3518	3.7903	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.110
C1	C3	H10	111.188	C1	C3	H11	111.188
C1	C4	H8	109.110	C1	C4	H12	111.188
C1	C4	H13	111.188	C1	C5	H9	109.110
C1	C5	H14	111.188	C1	C5	H15	111.188
C2	C1	C3	108.443	C2	C1	C4	108.443
C2	C1	C5	108.443	C3	C1	C4	110.480
C3	C1	C5	110.480	C4	C1	C5	110.480
H7	C3	H10	108.522	H7	C3	H11	108.522
H8	C4	H12	108.522	H8	C4	H13	108.522
H9	C5	H14	108.522	H9	C5	H15	108.522
H10	C3	H11	108.235	H12	C4	H13	108.235
H14	C5	H15	108.235

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

using model chemistry: wB97X-D/6-31G*

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	-0.045
2	C	0.339
3	C	-0.485
4	C	-0.485
5	C	-0.485
6	N	-0.466
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.185
11	H	0.185
12	H	0.185
13	H	0.185
14	H	0.185
15	H	0.185

	x	y	z
x	7.327	0.000	0.000
y	0.000	7.328	-0.002
z	0.000	-0.002	9.485

<r²>	168.178
(<r²>)^1/2	12.968

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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