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	hartrees
Energy at 0K	-211.142988
Energy at 298.15K	-211.150131
HF Energy	-211.142988
Nuclear repulsion energy	158.338504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3032	24.73
2	A'	3058	3026	41.25
3	A'	2982	2951	19.36
4	A'	2961	2930	5.29
5	A'	2267	2244	7.49
6	A'	1481	1466	14.12
7	A'	1470	1455	10.46
8	A'	1384	1370	4.33
9	A'	1314	1300	4.48
10	A'	1162	1150	3.66
11	A'	1097	1086	4.62
12	A'	914	905	1.43
13	A'	760	752	0.38
14	A'	541	535	1.14
15	A'	344	341	0.13
16	A'	279	276	0.69
17	A'	215	213	1.61
18	A"	3063	3031	15.86
19	A"	3054	3022	0.26
20	A"	2980	2949	18.71
21	A"	1458	1443	2.69
22	A"	1455	1440	2.73
23	A"	1363	1349	6.70
24	A"	1280	1267	0.47
25	A"	1102	1090	2.81
26	A"	950	940	0.11
27	A"	914	905	2.38
28	A"	562	556	0.10
29	A"	222	220	0.01
30	A"	183	181	3.88

Atom	x (Å)	y (Å)	z (Å)
N1	0.408	-2.187	0.000
C2	0.026	-1.085	0.000
C3	-0.437	0.307	0.000
C4	0.026	1.032	1.279
C5	0.026	1.032	-1.279
H6	-1.543	0.270	0.000
H7	-0.371	2.058	1.290
H8	-0.326	0.516	2.184
H9	1.124	1.086	1.322
H10	-0.371	2.058	-1.290
H11	-0.326	0.516	-2.184
H12	1.124	1.086	-1.322

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1661	2.6330	3.4841	3.4841	3.1366	4.5042	3.5516	3.6016	4.5042	3.5516	3.6016
C2	1.1661		1.4670	2.4730	2.4730	2.0724	3.4205	2.7308	2.7689	3.4205	2.7308	2.7689
C3	2.6330	1.4670		1.5413	1.5413	1.1058	2.1760	2.1969	2.1889	2.1760	2.1969	2.1889
C4	3.4841	2.4730	1.5413		2.5587	2.1623	1.1005	1.0992	1.1002	2.7952	3.5193	2.8243
C5	3.4841	2.4730	1.5413	2.5587		2.1623	2.7952	3.5193	2.8243	1.1005	1.0992	1.1002
H6	3.1366	2.0724	1.1058	2.1623	2.1623		2.4971	2.5120	3.0859	2.4971	2.5120	3.0859
H7	4.5042	3.4205	2.1760	1.1005	2.7952	2.4971		1.7831	1.7828	2.5802	3.8014	3.1625
H8	3.5516	2.7308	2.1969	1.0992	3.5193	2.5120	1.7831		1.7806	3.8014	4.3684	3.8369
H9	3.6016	2.7689	2.1889	1.1002	2.8243	3.0859	1.7828	1.7806		3.1625	3.8369	2.6443
H10	4.5042	3.4205	2.1760	2.7952	1.1005	2.4971	2.5802	3.8014	3.1625		1.7831	1.7828
H11	3.5516	2.7308	2.1969	3.5193	1.0992	2.5120	3.8014	4.3684	3.8369	1.7831		1.7806
H12	3.6016	2.7689	2.1889	2.8243	1.1002	3.0859	3.1625	3.8369	2.6443	1.7828	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.276	C2	C3	C4	110.555
C2	C3	C5	110.555	C2	C3	H6	106.472
C3	C4	H7	109.777	C3	C4	H8	111.514
C3	C4	H9	110.816	C3	C5	H10	109.777
C3	C5	H11	111.514	C3	C5	H12	110.816
C4	C3	C5	112.207	C4	C3	H6	108.419
C5	C3	H6	108.419	H7	C4	H8	108.308
H7	C4	H9	108.212	H8	C4	H9	108.113
H10	C5	H11	108.308	H10	C5	H12	108.212
H11	C5	H12	108.113

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: PBEPBEultrafine/6-311G*

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	N	-0.238
2	C	0.150
3	C	-0.321
4	C	-0.622
5	C	-0.622
6	H	0.255
7	H	0.227
8	H	0.239
9	H	0.233
10	H	0.227
11	H	0.239
12	H	0.233

	x	y	z	Total
	-1.132	3.744	0.000	3.912
CHELPG
AIM
ESP

	x	y	z
x	6.081	-0.642	0.000
y	-0.642	8.778	0.000
z	0.000	0.000	6.865

<r²>	129.920
(<r²>)^1/2	11.398

All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)