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	hartrees
Energy at 0K	-156.169053
Energy at 298.15K	-156.177266
HF Energy	-156.169053
Nuclear repulsion energy	117.769751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3356	3042	22.22
2	A	3280	2973	3.76
3	A	3266	2960	33.48
4	A	3223	2921	54.22
5	A	3217	2916	59.91
6	A	3189	2890	4.38
7	A	3158	2862	32.62
8	A	3148	2854	36.80
9	A	1842	1670	14.86
10	A	1623	1471	5.78
11	A	1613	1462	5.13
12	A	1604	1454	3.30
13	A	1574	1427	2.97
14	A	1534	1390	1.64
15	A	1465	1328	5.28
16	A	1426	1292	0.76
17	A	1395	1264	0.19
18	A	1296	1175	0.36
19	A	1192	1080	6.62
20	A	1129	1023	6.67
21	A	1087	985	1.60
22	A	1066	966	60.79
23	A	1063	963	1.41
24	A	911	826	1.28
25	A	854	774	2.36
26	A	706	640	11.25
27	A	463	420	0.93
28	A	341	309	0.60
29	A	248	225	0.05
30	A	118	107	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-0.248	-0.287
C2	0.537	0.522	0.301
C3	-0.723	-0.293	0.334
C4	-1.846	0.017	-0.276
H5	-0.677	-1.207	0.905
H6	1.524	-0.531	-1.315
H7	2.620	0.354	-0.267
H8	1.914	-1.155	0.275
H9	0.784	0.826	1.314
H10	0.367	1.429	-0.267
H11	-1.944	0.915	-0.858
H12	-2.712	-0.616	-0.214

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5289	2.5207	3.5757	2.8430	1.0834	1.0836	1.0845	2.1432	2.1547	3.8862	4.4470
C2	1.5289		1.5010	2.5036	2.1968	2.1665	2.1657	2.1697	1.0864	1.0838	2.7666	3.4805
C3	2.5207	1.5010		1.3149	1.0782	2.7974	3.4579	2.7748	2.1181	2.1253	2.0908	2.0877
C4	3.5757	2.5036	1.3149		2.0631	3.5695	4.4792	3.9768	3.1786	2.6261	1.0753	1.0737
H5	2.8430	2.1968	1.0782	2.0631		3.1983	3.8314	2.6668	2.5369	3.0679	3.0356	2.3957
H6	1.0834	2.1665	2.7974	3.5695	3.1983		1.7554	1.7522	3.0496	2.5056	3.7855	4.3775
H7	1.0836	2.1657	3.4579	4.4792	3.8314	1.7554		1.7519	2.4684	2.4961	4.6365	5.4195
H8	1.0845	2.1697	2.7748	3.9768	2.6668	1.7522	1.7519		2.5057	3.0599	4.5226	4.6824
H9	2.1432	1.0864	2.1181	3.1786	2.5369	3.0496	2.4684	2.5057		1.7428	3.4887	4.0789
H10	2.1547	1.0838	2.1253	2.6261	3.0679	2.5056	2.4961	3.0599	1.7428		2.4408	3.6969
H11	3.8862	2.7666	2.0908	1.0753	3.0356	3.7855	4.6365	4.5226	3.4887	2.4408		1.8299
H12	4.4470	3.4805	2.0877	1.0737	2.3957	4.3775	5.4195	4.6824	4.0789	3.6969	1.8299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.596	C1	C2	H9	108.889
C1	C2	H10	109.945	C2	C1	H6	110.910
C2	C1	H7	110.836	C2	C1	H8	111.105
C2	C3	C4	125.389	C2	C3	H5	115.832
C3	C2	H9	108.834	C3	C2	H10	109.555
C3	C4	H11	121.709	C3	C4	H12	121.538
C4	C3	H5	118.777	H6	C1	H7	108.199
H6	C1	H8	107.846	H7	C1	H8	107.813
H9	C2	H10	106.847	H11	C4	H12	116.753

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

using model chemistry: HF/Def2TZVPP

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	-0.166
2	C	0.020
3	C	-0.113
4	C	-0.164
5	H	0.064
6	H	0.056
7	H	0.058
8	H	0.047
9	H	0.037
10	H	0.039
11	H	0.053
12	H	0.070

	x	y	z	Total
	0.388	0.056	0.103	0.406
CHELPG
AIM
ESP

	x	y	z
x	9.068	-0.241	0.809
y	-0.241	6.264	-0.310
z	0.809	-0.310	6.194

<r²>	102.385
(<r²>)^1/2	10.119

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

using model chemistry: HF/Def2TZVPP

States and conformations

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