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	hartrees
Energy at 0K	-211.105393
Energy at 298.15K	-211.112509
HF Energy	-211.105393
Nuclear repulsion energy	157.779130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3059	14.62
2	A'	3069	3052	26.61
3	A'	2982	2965	15.99
4	A'	2963	2946	5.22
5	A'	2268	2255	7.16
6	A'	1434	1426	8.31
7	A'	1421	1413	8.50
8	A'	1352	1344	1.70
9	A'	1286	1279	6.79
10	A'	1147	1141	3.12
11	A'	1078	1072	4.03
12	A'	914	909	1.39
13	A'	763	759	0.40
14	A'	534	531	1.01
15	A'	342	340	0.09
16	A'	279	277	0.50
17	A'	213	212	1.42
18	A"	3076	3058	10.39
19	A"	3067	3049	0.06
20	A"	2981	2963	15.48
21	A"	1410	1402	2.32
22	A"	1407	1398	1.41
23	A"	1331	1323	2.61
24	A"	1263	1256	1.21
25	A"	1101	1095	3.10
26	A"	941	936	0.32
27	A"	900	895	2.17
28	A"	552	549	0.24
29	A"	222	221	0.01
30	A"	180	179	3.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.408	-2.196	0.000
C2	0.026	-1.086	0.000
C3	-0.438	0.312	0.000
C4	0.026	1.034	1.281
C5	0.026	1.034	-1.281
H6	-1.550	0.269	0.000
H7	-0.373	2.068	1.292
H8	-0.329	0.512	2.190
H9	1.132	1.088	1.322
H10	-0.373	2.068	-1.292
H11	-0.329	0.512	-2.190
H12	1.132	1.088	-1.322

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1747	2.6472	3.4962	3.4962	3.1488	4.5239	3.5607	3.6135	4.5239	3.5607	3.6135
C2	1.1747		1.4725	2.4768	2.4768	2.0782	3.4315	2.7345	2.7743	3.4315	2.7345	2.7743
C3	2.6472	1.4725		1.5415	1.5415	1.1133	2.1811	2.2022	2.1939	2.1811	2.2022	2.1939
C4	3.4962	2.4768	1.5415		2.5611	2.1698	1.1082	1.1070	1.1084	2.8010	3.5277	2.8283
C5	3.4962	2.4768	1.5415	2.5611		2.1698	2.8010	3.5277	2.8283	1.1082	1.1070	1.1084
H6	3.1488	2.0782	1.1133	2.1698	2.1698		2.5081	2.5196	3.1002	2.5081	2.5196	3.1002
H7	4.5239	3.4315	2.1811	1.1082	2.8010	2.5081		1.7970	1.7963	2.5838	3.8142	3.1714
H8	3.5607	2.7345	2.2022	1.1070	3.5277	2.5196	1.7970		1.7942	3.8142	4.3806	3.8471
H9	3.6135	2.7743	2.1939	1.1084	2.8283	3.1002	1.7963	1.7942		3.1714	3.8471	2.6437
H10	4.5239	3.4315	2.1811	2.8010	1.1082	2.5081	2.5838	3.8142	3.1714		1.7970	1.7963
H11	3.5607	2.7345	2.2022	3.5277	1.1070	2.5196	3.8142	4.3806	3.8471	1.7970		1.7942
H12	3.6135	2.7743	2.1939	2.8283	1.1084	3.1002	3.1714	3.8471	2.6437	1.7963	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.316	C2	C3	C4	110.500
C2	C3	C5	110.500	C2	C3	H6	106.134
C3	C4	H7	109.726	C3	C4	H8	111.448
C3	C4	H9	110.711	C3	C5	H10	109.726
C3	C5	H11	111.448	C3	C5	H12	110.711
C4	C3	C5	112.350	C4	C3	H6	108.562
C5	C3	H6	108.562	H7	C4	H8	108.428
H7	C4	H9	108.271	H8	C4	H9	108.167
H10	C5	H11	108.428	H10	C5	H12	108.271
H11	C5	H12	108.167

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.121
2	C	-0.033
3	C	-0.160
4	C	-0.010
5	C	-0.010
6	H	0.059
7	H	0.038
8	H	0.050
9	H	0.050
10	H	0.038
11	H	0.050
12	H	0.050

	x	y	z	Total
	-1.072	3.613	0.000	3.769
CHELPG
AIM
ESP

	x	y	z
x	5.976	-0.613	0.000
y	-0.613	8.635	0.000
z	0.000	0.000	6.787

<r²>	130.258
(<r²>)^1/2	11.413

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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