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	hartrees
Energy at 0K	-211.142992
Energy at 298.15K	-211.150134
HF Energy	-211.142992
Nuclear repulsion energy	158.334176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3033	25.17
2	A'	3058	3027	40.71
3	A'	2983	2952	19.40
4	A'	2962	2931	5.30
5	A'	2267	2244	7.48
6	A'	1481	1466	13.90
7	A'	1470	1454	10.77
8	A'	1384	1370	4.25
9	A'	1313	1300	4.52
10	A'	1162	1150	3.64
11	A'	1097	1086	4.59
12	A'	914	905	1.44
13	A'	760	752	0.38
14	A'	541	535	1.15
15	A'	344	341	0.14
16	A'	279	276	0.69
17	A'	215	213	1.60
18	A"	3064	3032	15.54
19	A"	3054	3023	0.57
20	A"	2980	2949	18.70
21	A"	1457	1442	3.40
22	A"	1456	1441	2.05
23	A"	1362	1348	6.66
24	A"	1280	1266	0.48
25	A"	1102	1090	2.82
26	A"	949	940	0.12
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	0.406	-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	-1.542	0.270	0.000
H7	-0.372	2.058	1.291
H8	-0.324	0.515	2.184
H9	1.124	1.089	1.321
H10	-0.372	2.058	-1.291
H11	-0.324	0.515	-2.184
H12	1.124	1.089	-1.321

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1661	2.6331	3.4847	3.4847	3.1359	4.5045	3.5508	3.6042	4.5045	3.5508	3.6042
C2	1.1661		1.4670	2.4732	2.4732	2.0722	3.4206	2.7302	2.7703	3.4206	2.7302	2.7703
C3	2.6331	1.4670		1.5413	1.5413	1.1058	2.1758	2.1970	2.1889	2.1758	2.1970	2.1889
C4	3.4847	2.4732	1.5413		2.5587	2.1623	1.1005	1.0992	1.1002	2.7958	3.5193	2.8232
C5	3.4847	2.4732	1.5413	2.5587		2.1623	2.7958	3.5193	2.8232	1.1005	1.0992	1.1002
H6	3.1359	2.0722	1.1058	2.1623	2.1623		2.4960	2.5128	3.0858	2.4960	2.5128	3.0858
H7	4.5045	3.4206	2.1758	1.1005	2.7958	2.4960		1.7831	1.7828	2.5816	3.8023	3.1621
H8	3.5508	2.7302	2.1970	1.0992	3.5193	2.5128	1.7831		1.7807	3.8023	4.3685	3.8357
H9	3.6042	2.7703	2.1889	1.1002	2.8232	3.0858	1.7828	1.7807		3.1621	3.8357	2.6419
H10	4.5045	3.4206	2.1758	2.7958	1.1005	2.4960	2.5816	3.8023	3.1621		1.7831	1.7828
H11	3.5508	2.7302	2.1970	3.5193	1.0992	2.5128	3.8023	4.3685	3.8357	1.7831		1.7807
H12	3.6042	2.7703	2.1889	2.8232	1.1002	3.0858	3.1621	3.8357	2.6419	1.7828	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.338	C2	C3	C4	110.572
C2	C3	C5	110.572	C2	C3	H6	106.454
C3	C4	H7	109.767	C3	C4	H8	111.521
C3	C4	H9	110.813	C3	C5	H10	109.767
C3	C5	H11	111.521	C3	C5	H12	110.813
C4	C3	C5	112.199	C4	C3	H6	108.414
C5	C3	H6	108.414	H7	C4	H8	108.310
H7	C4	H9	108.211	H8	C4	H9	108.119
H10	C5	H11	108.310	H10	C5	H12	108.211
H11	C5	H12	108.119

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

using model chemistry: PBEPBE/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
	-1.130	3.745	0.000	3.912
CHELPG
AIM
ESP

	x	y	z
x	6.080	-0.640	0.000
y	-0.640	8.779	0.000
z	0.000	0.000	6.865

<r²>	129.936
(<r²>)^1/2	11.399

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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