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	hartrees
Energy at 0K	-250.533728
Energy at 298.15K	-250.542975
HF Energy	-250.533728
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	3024	54.06
2	A₁	3005	2946	17.72
3	A₁	2278	2234	8.68
4	A₁	1521	1492	9.88
5	A₁	1428	1400	0.55
6	A₁	1255	1231	14.75
7	A₁	872	855	1.19
8	A₁	679	665	0.96
9	A₁	373	365	0.60
10	A₂	3087	3026	0.00
11	A₂	1477	1449	0.00
12	A₂	964	945	0.00
13	A₂	210	206	0.00
14	E	3091	3030	36.98
14	E	3091	3030	36.96
15	E	3079	3018	4.53
15	E	3079	3018	4.53
16	E	2999	2941	22.28
16	E	2999	2941	22.28
17	E	1502	1473	6.42
17	E	1502	1473	6.42
18	E	1488	1459	0.36
18	E	1488	1459	0.36
19	E	1394	1366	3.15
19	E	1394	1366	3.16
20	E	1213	1189	5.71
20	E	1213	1189	5.70
21	E	1043	1023	0.11
21	E	1043	1023	0.11
22	E	925	907	0.79
22	E	925	907	0.79
23	E	569	558	0.02
23	E	569	558	0.02
24	E	353	346	0.17
24	E	353	346	0.17
25	E	271	266	0.10
25	E	271	266	0.11
26	E	176	172	3.48
26	E	176	172	3.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.279
C2	0.000	0.000	1.198
C3	0.000	1.468	-0.775
C4	1.271	-0.734	-0.775
C5	-1.271	-0.734	-0.775
N6	0.000	0.000	2.369
H7	0.000	1.478	-1.875
H8	1.280	-0.739	-1.875
H9	-1.280	-0.739	-1.875
H10	-0.891	2.002	-0.420
H11	0.891	2.002	-0.420
H12	2.179	-0.229	-0.420
H13	1.288	-1.773	-0.420
H14	-1.288	-1.773	-0.420
H15	-2.179	-0.229	-0.420

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4775	1.5493	1.5493	1.5493	2.6481	2.1751	2.1751	2.1751	2.1960	2.1960	2.1960	2.1960	2.1960	2.1960
C2	1.4775		2.4596	2.4596	2.4596	1.1706	3.4102	3.4102	3.4102	2.7242	2.7242	2.7242	2.7242	2.7242	2.7242
C3	1.5493	2.4596		2.5420	2.5420	3.4700	1.0995	2.7779	2.7779	1.0982	1.0982	2.7850	3.5052	3.5052	2.7850
C4	1.5493	2.4596	2.5420		2.5420	3.4700	2.7779	1.0995	2.7779	3.5052	2.7850	1.0982	1.0982	2.7850	3.5052
C5	1.5493	2.4596	2.5420	2.5420		3.4700	2.7779	2.7779	1.0995	2.7850	3.5052	3.5052	2.7850	1.0982	1.0982
N6	2.6481	1.1706	3.4700	3.4700	3.4700		4.4938	4.4938	4.4938	3.5469	3.5469	3.5469	3.5469	3.5469	3.5469
H7	2.1751	3.4102	1.0995	2.7779	2.7779	4.4938		2.5601	2.5601	1.7847	1.7847	3.1276	3.7874	3.7874	3.1276
H8	2.1751	3.4102	2.7779	1.0995	2.7779	4.4938	2.5601		2.5601	3.7874	3.1276	1.7847	1.7847	3.1276	3.7874
H9	2.1751	3.4102	2.7779	2.7779	1.0995	4.4938	2.5601	2.5601		3.1276	3.7874	3.7874	3.1276	1.7847	1.7847
H10	2.1960	2.7242	1.0982	3.5052	2.7850	3.5469	1.7847	3.7874	3.1276		1.7821	3.7957	4.3588	3.7957	2.5767
H11	2.1960	2.7242	1.0982	2.7850	3.5052	3.5469	1.7847	3.1276	3.7874	1.7821		2.5767	3.7957	4.3588	3.7957
H12	2.1960	2.7242	2.7850	1.0982	3.5052	3.5469	3.1276	1.7847	3.7874	3.7957	2.5767		1.7821	3.7957	4.3588
H13	2.1960	2.7242	3.5052	1.0982	2.7850	3.5469	3.7874	1.7847	3.1276	4.3588	3.7957	1.7821		2.5767	3.7957
H14	2.1960	2.7242	3.5052	2.7850	1.0982	3.5469	3.7874	3.1276	1.7847	3.7957	4.3588	3.7957	2.5767		1.7821
H15	2.1960	2.7242	2.7850	3.5052	1.0982	3.5469	3.1276	3.7874	1.7847	2.5767	3.7957	4.3588	3.7957	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.131
C1	C3	H10	111.120	C1	C3	H11	111.120
C1	C4	H8	109.131	C1	C4	H12	111.120
C1	C4	H13	111.120	C1	C5	H9	109.131
C1	C5	H14	111.120	C1	C5	H15	111.120
C2	C1	C3	108.486	C2	C1	C4	108.486
C2	C1	C5	108.486	C3	C1	C4	110.438
C3	C1	C5	110.438	C4	C1	C5	110.438
H7	C3	H10	108.558	H7	C3	H11	108.558
H8	C4	H12	108.558	H8	C4	H13	108.559
H9	C5	H14	108.559	H9	C5	H15	108.558
H10	C3	H11	108.282	H12	C4	H13	108.282
H14	C5	H15	108.282

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

using model chemistry: B97D3/6-31G*

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	-0.019
2	C	0.353
3	C	-0.447
4	C	-0.447
5	C	-0.447
6	N	-0.477
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.169
11	H	0.169
12	H	0.169
13	H	0.169
14	H	0.169
15	H	0.169

	x	y	z
x	7.546	0.000	0.000
y	0.000	7.546	-0.000
z	0.000	-0.000	9.871

<r²>	169.678
(<r²>)^1/2	13.026

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

using model chemistry: B97D3/6-31G*

States and conformations

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