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	hartrees
Energy at 0K	-210.231865
Energy at 298.15K	-210.239296
HF Energy	-210.231865
Nuclear repulsion energy	158.421434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3028	23.84
2	A'	3133	3023	28.04
3	A'	3063	2955	13.65
4	A'	3059	2952	1.87
5	A'	2342	2260	3.18
6	A'	1573	1518	13.62
7	A'	1566	1511	9.87
8	A'	1471	1419	4.94
9	A'	1390	1341	2.62
10	A'	1217	1174	5.16
11	A'	1170	1129	10.07
12	A'	925	892	0.78
13	A'	775	748	0.42
14	A'	590	569	1.71
15	A'	364	351	0.14
16	A'	300	290	0.88
17	A'	238	229	0.80
18	A"	3135	3025	12.72
19	A"	3127	3017	1.38
20	A"	3059	2952	13.83
21	A"	1554	1499	4.93
22	A"	1553	1499	0.29
23	A"	1453	1402	7.66
24	A"	1344	1297	0.20
25	A"	1131	1091	3.74
26	A"	990	955	1.18
27	A"	969	935	2.59
28	A"	618	596	0.47
29	A"	234	226	0.05
30	A"	216	208	2.72

Atom	x (Å)	y (Å)	z (Å)
N1	0.153	-2.215	0.000
C2	-0.107	-1.080	0.000
C3	-0.417	0.352	0.000
C4	0.153	1.023	1.279
C5	0.153	1.023	-1.279
H6	-1.510	0.458	0.000
H7	-0.108	2.086	1.277
H8	-0.259	0.559	2.180
H9	1.243	0.926	1.298
H10	-0.108	2.086	-1.277
H11	-0.259	0.559	-2.180
H12	1.243	0.926	-1.298

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1646	2.6299	3.4810	3.4810	3.1479	4.4944	3.5523	3.5695	4.4944	3.5523	3.5695
C2	1.1646		1.4654	2.4743	2.4743	2.0816	3.4138	2.7316	2.7441	3.4138	2.7316	2.7441
C3	2.6299	1.4654		1.5517	1.5517	1.0982	2.1753	2.1954	2.1832	2.1753	2.1954	2.1832
C4	3.4810	2.4743	1.5517		2.5572	2.1716	1.0949	1.0939	1.0944	2.7803	3.5137	2.7992
C5	3.4810	2.4743	1.5517	2.5572		2.1716	2.7803	3.5137	2.7992	1.0949	1.0939	1.0944
H6	3.1479	2.0816	1.0982	2.1716	2.1716		2.4993	2.5152	3.0786	2.4993	2.5152	3.0786
H7	4.4944	3.4138	2.1753	1.0949	2.7803	2.4993		1.7803	1.7801	2.5542	3.7823	3.1303
H8	3.5523	2.7316	2.1954	1.0939	3.5137	2.5152	1.7803		1.7798	3.7823	4.3599	3.8060
H9	3.5695	2.7441	2.1832	1.0944	2.7992	3.0786	1.7801	1.7798		3.1303	3.8060	2.5958
H10	4.4944	3.4138	2.1753	2.7803	1.0949	2.4993	2.5542	3.7823	3.1303		1.7803	1.7801
H11	3.5523	2.7316	2.1954	3.5137	1.0939	2.5152	3.7823	4.3599	3.8060	1.7803		1.7798
H12	3.5695	2.7441	2.1832	2.7992	1.0944	3.0786	3.1303	3.8060	2.5958	1.7801	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.331	C2	C3	C4	110.160
C2	C3	C5	110.160	C2	C3	H6	107.728
C3	C4	H7	109.345	C3	C4	H8	110.980
C3	C4	H9	109.985	C3	C5	H10	109.345
C3	C5	H11	110.980	C3	C5	H12	109.985
C4	C3	C5	110.976	C4	C3	H6	108.869
C5	C3	H6	108.869	H7	C4	H8	108.856
H7	C4	H9	108.793	H8	C4	H9	108.841
H10	C5	H11	108.856	H10	C5	H12	108.793
H11	C5	H12	108.841

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

using model chemistry: B3LYP/3-21G

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	-0.483
2	C	0.379
3	C	-0.344
4	C	-0.517
5	C	-0.517
6	H	0.248
7	H	0.200
8	H	0.210
9	H	0.208
10	H	0.200
11	H	0.210
12	H	0.208

	x	y	z	Total
	-0.622	3.661	0.000	3.714
CHELPG
AIM
ESP

	x	y	z
x	5.012	-0.342	0.000
y	-0.342	7.585	0.000
z	0.000	0.000	5.624

<r²>	129.323
(<r²>)^1/2	11.372

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

using model chemistry: B3LYP/3-21G

States and conformations

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