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	hartrees
Energy at 0K	-156.984925
Energy at 298.15K	-156.992758
HF Energy	-156.984925
Nuclear repulsion energy	116.342900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3116	20.90
2	A	3086	3035	5.98
3	A	3067	3016	36.40
4	A	3064	3013	42.01
5	A	3057	3006	17.06
6	A	3008	2958	10.87
7	A	2984	2935	30.64
8	A	2955	2906	27.97
9	A	1685	1657	8.97
10	A	1490	1465	4.68
11	A	1480	1456	6.28
12	A	1461	1437	3.22
13	A	1427	1404	1.15
14	A	1385	1362	1.30
15	A	1315	1294	2.61
16	A	1288	1267	2.27
17	A	1263	1242	0.05
18	A	1175	1156	0.28
19	A	1068	1051	2.74
20	A	1019	1003	2.33
21	A	999	983	10.85
22	A	964	948	3.66
23	A	890	875	37.97
24	A	849	835	2.23
25	A	779	766	3.73
26	A	635	624	8.45
27	A	422	415	0.78
28	A	306	301	0.46
29	A	231	227	0.03
30	A	108	106	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.732	-0.244	-0.297
C2	0.542	0.520	0.311
C3	-0.721	-0.300	0.339
C4	-1.869	0.020	-0.278
H5	-0.665	-1.241	0.906
H6	1.529	-0.518	-1.347
H7	2.651	0.366	-0.272
H8	1.933	-1.177	0.258
H9	0.805	0.821	1.345
H10	0.364	1.455	-0.252
H11	-1.969	0.946	-0.858
H12	-2.753	-0.624	-0.227

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5398	2.5345	3.6107	2.8612	1.1032	1.1035	1.1045	2.1663	2.1812	3.9278	4.5017
C2	1.5398		1.5054	2.5313	2.2159	2.1909	2.1942	2.1951	1.1088	1.1056	2.8020	3.5288
C3	2.5345	1.5054		1.3421	1.1007	2.8194	3.4909	2.7961	2.1440	2.1459	2.1311	2.1343
C4	3.6107	2.5313	1.3421		2.1081	3.6025	4.5333	4.0219	3.2288	2.6545	1.0968	1.0949
H5	2.8612	2.2159	1.1007	2.1081		3.2265	3.8687	2.6778	2.5699	3.1094	3.0978	2.4551
H6	1.1032	2.1909	2.8194	3.6025	3.2265		1.7873	1.7814	3.0925	2.5386	3.8233	4.4273
H7	1.1035	2.1942	3.4909	4.5333	3.8687	1.7873		1.7831	2.4967	2.5326	4.6930	5.4943
H8	1.1045	2.1951	2.7961	4.0219	2.6778	1.7814	1.7831		2.5392	3.1059	4.5802	4.7434
H9	2.1663	1.1088	2.1440	3.2288	2.5699	3.0925	2.4967	2.5392		1.7740	3.5444	4.1494
H10	2.1812	1.1056	2.1459	2.6545	3.1094	2.5386	2.5326	3.1059	1.7740		2.4640	3.7469
H11	3.9278	2.8020	2.1311	1.0968	3.0978	3.8233	4.6930	4.5802	3.5444	2.4640		1.8643
H12	4.5017	3.5288	2.1343	1.0949	2.4551	4.4273	5.4943	4.7434	4.1494	3.7469	1.8643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.666	C1	C2	H9	108.656
C1	C2	H10	109.995	C2	C1	H6	110.899
C2	C1	H7	111.142	C2	C1	H8	111.159
C2	C3	C4	125.393	C2	C3	H5	115.618
C3	C2	H9	109.259	C3	C2	H10	109.595
C3	C4	H11	121.481	C3	C4	H12	121.955
C4	C3	H5	118.982	H6	C1	H7	108.176
H6	C1	H8	107.594	H7	C1	H8	107.719
H9	C2	H10	106.472	H11	C4	H12	116.564

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: PBEPBEultrafine/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	-0.483
2	C	-0.332
3	C	-0.041
4	C	-0.360
5	H	0.131
6	H	0.167
7	H	0.158
8	H	0.158
9	H	0.159
10	H	0.154
11	H	0.142
12	H	0.146

	x	y	z	Total
	0.352	0.018	0.097	0.366
CHELPG
AIM
ESP

	x	y	z
x	8.522	0.053	0.957
y	0.053	5.697	-0.675
z	0.957	-0.675	5.150

<r²>	103.665
(<r²>)^1/2	10.182

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)